5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid

C18H17N3O5S — CID 142865977

IUPAC5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid
SMILESCCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cc1
InChIInChI=1S/C18H17N3O5S/c1-2-9-20-27(25,26)14-6-4-13(5-7-14)17(22)21-16-8-3-12(11-19)10-15(16)18(23)24/h3-8,10,20H,2,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyYPQOOWMMKDNOSC-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.20
Rot. Bonds7

About 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid

5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid (PubChem CID 142865977) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid
PubChem CID142865977
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid
SMILESCCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cc1
InChIInChI=1S/C18H17N3O5S/c1-2-9-20-27(25,26)14-6-4-13(5-7-14)17(22)21-16-8-3-12(11-19)10-15(16)18(23)24/h3-8,10,20H,2,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyYPQOOWMMKDNOSC-UHFFFAOYSA-N
XLogP2.20
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(butylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109058795
N-(3-cyanophenyl)-4-(ethylsulfamoyl)benzamide
CID 9245616
N-(2-ethylphenyl)-4-(propylsulfamoyl)benzamide
CID 109058046
5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
CID 45434103
N-(3-cyanophenyl)-4-(3-methylbutylsulfamoyl)benzamide
CID 109061321
4-ethyl-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17108469
2-[[3-[butan-2-yl(ethyl)sulfamoyl]benzoyl]amino]-5-cyanobenzoic acid
CID 142866203
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585
4-(benzylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109060608
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163
4-cyano-N-[5-(diethylsulfamoyl)-2-methylphenyl]benzamide
CID 4810842
N-butyl-4-cyanobenzenesulfonamide
CID 3555489

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid (CID 142865977) is 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid is CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cc1.
What is the InChIKey of 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid?
The InChIKey is YPQOOWMMKDNOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-9-20-27(25,26)14-6-4-13(5-7-14)17(22)21-16-8-3-12(11-19)10-15(16)18(23)24/h3-8,10,20H,2,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid?
5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid has a molecular weight of 387.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 142865977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).