EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6WB5346UVK
EPA CompTox	DTXSID80233177

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6WB5346UVK

EPA CompTox

DTXSID80233177


InChI Key	RUPQNAVADOVYKW-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
InChI	InChI=1S/C19H21NO4S/c1-15-7-9-17(10-8-15)25(23,24)20-13-11-19(12-14-20,18(21)22)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,22)

InChI Key

RUPQNAVADOVYKW-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1

InChI

InChI=1S/C19H21NO4S/c1-15-7-9-17(10-8-15)25(23,24)20-13-11-19(12-14-20,18(21)22)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,22)

Property Name	Value
Molecular Formula	C19H21N1O4S1
Molecular Weight	359.12
AlogP	2.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	74.68
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H21N1O4S1

Molecular Weight

359.12

AlogP

2.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

74.68

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	84255-02-7
NORMAN SUSDAT
FDA SRS	6WB5346UVK
PubChem	98738
ChemSpider	89178.0

Resources

Reference

CAS NUMBER

84255-02-7

NORMAN SUSDAT

FDA SRS

6WB5346UVK

PubChem

98738

ChemSpider

89178.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References