EcoDrugPlus


Keyword(s):	Human Metabolites ; Surfactants
Molecule Category	Free-form

Keyword(s):

Human Metabolites ; Surfactants

Molecule Category

Free-form


InChI Key	CCZVCOYAAGJLQT-UHFFFAOYSA-N
Smiles	S(=O)(c1c(NS(=O)(O)=O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O
InChI	InChI=1S/C17H27N3O7S2/c1-4-20-8-6-7-12(20)11-18-17(21)13-9-16(28(22,23)5-2)14(10-15(13)27-3)19-29(24,25)26/h9-10,12,19H,4-8,11H2,1-3H3,(H,18,21)(H,24,25,26)

InChI Key

CCZVCOYAAGJLQT-UHFFFAOYSA-N

Smiles

S(=O)(c1c(NS(=O)(O)=O)cc(OC)c(C(NCC2N(CC)CCC2)=O)c1)(CC)=O

InChI

InChI=1S/C17H27N3O7S2/c1-4-20-8-6-7-12(20)11-18-17(21)13-9-16(28(22,23)5-2)14(10-15(13)27-3)19-29(24,25)26/h9-10,12,19H,4-8,11H2,1-3H3,(H,18,21)(H,24,25,26)

Property Name	Value
Molecular Formula	C17H27N3O7S2
Molecular Weight	449.13
AlogP	1.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	145.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H27N3O7S2

Molecular Weight

449.13

AlogP

1.49

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

145.6

Heavy Atoms

29.0

Resources	Reference
NORMAN SUSDAT

Resources

Reference

NORMAN SUSDAT


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

[4-[(1-ETHYLPYRROLIDIN-2-YL)METHYLCARBAMOYL]-2-ETHYLSULFONYL-5-METHOXYPHENYL]SULFAMIC ACID (AMISULPRIDE-MET 23 -449)

Structure

Physicochemical Descriptors

Cross References