4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C32H38N2O6S — CID 56663448

IUPAC4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIInChI=1S/C32H38N2O6S/c1-21-16-22(2)31(23(3)17-21)41(39,40)33(4)20-30(36)34(27-14-15-28(32(37)38)29(35)18-27)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h10-18,25,35H,5-9,19-20H2,1-4H3,(H,37,38)
InChIKeyXRIZHIWNZHWNQG-UHFFFAOYSA-N
MW578.73 g/mol
LogP5.92
Rot. Bonds9

About 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 56663448) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID56663448
Molecular FormulaC32H38N2O6S
Molecular Weight578.73 g/mol
Exact Mass578.25
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIInChI=1S/C32H38N2O6S/c1-21-16-22(2)31(23(3)17-21)41(39,40)33(4)20-30(36)34(27-14-15-28(32(37)38)29(35)18-27)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h10-18,25,35H,5-9,19-20H2,1-4H3,(H,37,38)
InChIKeyXRIZHIWNZHWNQG-UHFFFAOYSA-N
XLogP5.92
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 56663448) is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)c(C)c1.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is XRIZHIWNZHWNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-21-16-22(2)31(23(3)17-21)41(39,40)33(4)20-30(36)34(27-14-15-28(32(37)38)29(35)18-27)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h10-18,25,35H,5-9,19-20H2,1-4H3,(H,37,38).
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 578.73 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 56663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).