4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid

C32H33N3O6S — CID 56683798

IUPAC4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H33N3O6S/c1-34(42(40,41)29-11-5-9-25-10-6-18-33-31(25)29)21-30(37)35(26-16-17-27(32(38)39)28(36)19-26)20-22-12-14-24(15-13-22)23-7-3-2-4-8-23/h5-6,9-19,23,36H,2-4,7-8,20-21H2,1H3,(H,38,39)
InChIKeyWHDNFPSXKYIUAR-UHFFFAOYSA-N
MW587.70 g/mol
LogP5.54
Rot. Bonds9

About 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 56683798) has the molecular formula C32H33N3O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID56683798
Molecular FormulaC32H33N3O6S
Molecular Weight587.70 g/mol
Exact Mass587.21
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H33N3O6S/c1-34(42(40,41)29-11-5-9-25-10-6-18-33-31(25)29)21-30(37)35(26-16-17-27(32(38)39)28(36)19-26)20-22-12-14-24(15-13-22)23-7-3-2-4-8-23/h5-6,9-19,23,36H,2-4,7-8,20-21H2,1H3,(H,38,39)
InChIKeyWHDNFPSXKYIUAR-UHFFFAOYSA-N
XLogP5.54
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid (CID 56683798) is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid is CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is WHDNFPSXKYIUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6S/c1-34(42(40,41)29-11-5-9-25-10-6-18-33-31(25)29)21-30(37)35(26-16-17-27(32(38)39)28(36)19-26)20-22-12-14-24(15-13-22)23-7-3-2-4-8-23/h5-6,9-19,23,36H,2-4,7-8,20-21H2,1H3,(H,38,39).
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid?
4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 587.70 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 56683798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).