4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid

C16H11N3O4S — CID 10617187

IUPAC4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid
SMILESN#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(=O)O)cc3)cccc12
InChIInChI=1S/C16H11N3O4S/c17-8-11-9-18-15-13(11)2-1-3-14(15)19-24(22,23)12-6-4-10(5-7-12)16(20)21/h1-7,9,18-19H,(H,20,21)
InChIKeyWCJRLNLIYKBEBQ-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.54
Rot. Bonds4

About 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid

4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid (PubChem CID 10617187) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid
PubChem CID10617187
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid
SMILESN#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(=O)O)cc3)cccc12
InChIInChI=1S/C16H11N3O4S/c17-8-11-9-18-15-13(11)2-1-3-14(15)19-24(22,23)12-6-4-10(5-7-12)16(20)21/h1-7,9,18-19H,(H,20,21)
InChIKeyWCJRLNLIYKBEBQ-UHFFFAOYSA-N
XLogP2.54
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid (CID 10617187) is 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid is N#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(=O)O)cc3)cccc12.
What is the InChIKey of 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid?
The InChIKey is WCJRLNLIYKBEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c17-8-11-9-18-15-13(11)2-1-3-14(15)19-24(22,23)12-6-4-10(5-7-12)16(20)21/h1-7,9,18-19H,(H,20,21).
What are the key properties of 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid?
4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid has a molecular weight of 341.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 10617187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).