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

C₃₂H₃₃N₃O₆S — CID 56683798

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 Name: 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 56683798
• Molecular Formula: C₃₂H₃₃N₃O₆S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.21
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12
• InChI: 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)
• InChIKey: WHDNFPSXKYIUAR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 128.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 56683798 — identifiers, structure, computed properties (public domain)

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