EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	33DX49E09G
EPA CompTox	DTXSID20234860

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

33DX49E09G

EPA CompTox

DTXSID20234860


InChI Key	SCLUKEPFXXPARW-GASCZTMLSA-N
Smiles	CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C
InChI	InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+

InChI Key

SCLUKEPFXXPARW-GASCZTMLSA-N

Smiles

CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C

InChI

InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+

Property Name	Value
Molecular Formula	C23H32N6O3S2
Molecular Weight	504.2
AlogP	3.41
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	105.14
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H32N6O3S2

Molecular Weight

504.2

AlogP

3.41

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

105.14

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	856190-47-1
NORMAN SUSDAT
FDA SRS	33DX49E09G
PubChem	56841591
ChemSpider	24751855.0

Resources

Reference

CAS NUMBER

856190-47-1

NORMAN SUSDAT

FDA SRS

33DX49E09G

PubChem

56841591

ChemSpider

24751855.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References