4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C30H34N2O6S — CID 24767791

IUPAC4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C30H34N2O6S/c1-21-8-15-26(16-9-21)39(37,38)31(2)20-29(34)32(25-14-17-27(30(35)36)28(33)18-25)19-22-10-12-24(13-11-22)23-6-4-3-5-7-23/h8-18,23,33H,3-7,19-20H2,1-2H3,(H,35,36)
InChIKeyDMZMMAPPHDCECB-UHFFFAOYSA-N
MW550.68 g/mol
LogP5.30
Rot. Bonds9

About 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 24767791) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID24767791
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C30H34N2O6S/c1-21-8-15-26(16-9-21)39(37,38)31(2)20-29(34)32(25-14-17-27(30(35)36)28(33)18-25)19-22-10-12-24(13-11-22)23-6-4-3-5-7-23/h8-18,23,33H,3-7,19-20H2,1-2H3,(H,35,36)
InChIKeyDMZMMAPPHDCECB-UHFFFAOYSA-N
XLogP5.30
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.30
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-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 24767791) is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is DMZMMAPPHDCECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-21-8-15-26(16-9-21)39(37,38)31(2)20-29(34)32(25-14-17-27(30(35)36)28(33)18-25)19-22-10-12-24(13-11-22)23-6-4-3-5-7-23/h8-18,23,33H,3-7,19-20H2,1-2H3,(H,35,36).
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 550.68 g/mol, XLogP of 5.30, 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-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 24767791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).