EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	IXCSYEVJOAWXRH-UHFFFAOYSA-N
Smiles	Fc1ccccc1-c1cc(C=O)cn1S(=O)(=O)c1cccnc1
InChI	InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H

InChI Key

IXCSYEVJOAWXRH-UHFFFAOYSA-N

Smiles

Fc1ccccc1-c1cc(C=O)cn1S(=O)(=O)c1cccnc1

InChI

InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H

Property Name	Value
Molecular Formula	C16H11F1N2O3S1
Molecular Weight	330.05
AlogP	2.74
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	69.03
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H11F1N2O3S1

Molecular Weight

330.05

AlogP

2.74

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

69.03

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	881677-11-8
NORMAN SUSDAT
PubChem	86232932
ChemSpider	29309986.0

Resources

Reference

CAS NUMBER

881677-11-8

NORMAN SUSDAT

PubChem

86232932

ChemSpider

29309986.0

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

5-(2-FLUOROPHENYL)-1-(PYRIDIN-3-YLSULFONYL)-1H-PYRROLE-3-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References