4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C33H36N2O6S — CID 154295950

About 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 154295950) has the molecular formula C33H36N2O6S and a molecular weight of 588.73 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 154295950
• Molecular Formula: C33H36N2O6S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.23
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: CC1(S(=O)(=O)NCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)CC=Cc2ccccc21
• InChI: InChI=1S/C33H36N2O6S/c1-33(19-7-11-26-10-5-6-12-29(26)33)42(40,41)34-21-31(37)35(27-17-18-28(32(38)39)30(36)20-27)22-23-13-15-25(16-14-23)24-8-3-2-4-9-24/h5-7,10-18,20,24,34,36H,2-4,8-9,19,21-22H2,1H3,(H,38,39)
• InChIKey: ZCIOPJMMBOKALL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 154295950) is 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is CC1(S(=O)(=O)NCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)CC=Cc2ccccc21.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is ZCIOPJMMBOKALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6S/c1-33(19-7-11-26-10-5-6-12-29(26)33)42(40,41)34-21-31(37)35(27-17-18-28(32(38)39)30(36)20-27)22-23-13-15-25(16-14-23)24-8-3-2-4-9-24/h5-7,10-18,20,24,34,36H,2-4,8-9,19,21-22H2,1H3,(H,38,39).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 588.73 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[2-[(1-methyl-2H-naphthalen-1-yl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 154295950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).