2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid

C21H24N2O5S — CID 1316696

IUPAC2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-10-11-16(20(24)22-18-9-5-4-8-17(18)21(25)26)14-19(15)29(27,28)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyPEZJFHANSDGDMJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.51
Rot. Bonds5

About 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid

2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid (PubChem CID 1316696) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
PubChem CID1316696
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-10-11-16(20(24)22-18-9-5-4-8-17(18)21(25)26)14-19(15)29(27,28)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyPEZJFHANSDGDMJ-UHFFFAOYSA-N
XLogP3.51
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-carbamoylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 50946665
2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
CID 23795276
4-methyl-3-morpholin-4-ylsulfonyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2940828
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 50946761
4-methyl-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55642516
2-[[3-(cyclohexylsulfamoyl)-4-methylbenzoyl]amino]benzoic acid
CID 1356115
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517
N-(4-chloro-2-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9003684
ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99968645

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid (CID 1316696) is 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid is Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid?
The InChIKey is PEZJFHANSDGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-10-11-16(20(24)22-18-9-5-4-8-17(18)21(25)26)14-19(15)29(27,28)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid?
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid has a molecular weight of 416.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 1316696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).