4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid

C29H28N2O4S — CID 10195931

IUPAC4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2)N(Cc2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O4S/c1-22-12-18-27(19-13-22)36(34,35)30-20-28(24-8-4-2-5-9-24)31(26-10-6-3-7-11-26)21-23-14-16-25(17-15-23)29(32)33/h2-19,28,30H,20-21H2,1H3,(H,32,33)
InChIKeyPYZBLZXIMSDQIZ-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.42
Rot. Bonds10

About 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid

4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid (PubChem CID 10195931) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid
PubChem CID10195931
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2)N(Cc2ccc(C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O4S/c1-22-12-18-27(19-13-22)36(34,35)30-20-28(24-8-4-2-5-9-24)31(26-10-6-3-7-11-26)21-23-14-16-25(17-15-23)29(32)33/h2-19,28,30H,20-21H2,1H3,(H,32,33)
InChIKeyPYZBLZXIMSDQIZ-UHFFFAOYSA-N
XLogP5.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid with MolForge

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
4-acetyl-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 4883799
4-[[2-(diethylamino)-2-phenylethyl]sulfamoyl]benzamide
CID 86911832
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-[[2-(dimethylamino)-2-phenylethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 78786572
N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide
CID 162349367
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
4-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 58392578
N-[2-(4-tert-butylphenyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 163217184
N,N-dibenzyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1252923

Frequently Asked Questions

What is the IUPAC name of 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid?
The IUPAC name of 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid (CID 10195931) is 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid?
The canonical SMILES for 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid is Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N(Cc2ccc(C(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid?
The InChIKey is PYZBLZXIMSDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-22-12-18-27(19-13-22)36(34,35)30-20-28(24-8-4-2-5-9-24)31(26-10-6-3-7-11-26)21-23-14-16-25(17-15-23)29(32)33/h2-19,28,30H,20-21H2,1H3,(H,32,33).
What are the key properties of 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid?
4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid has a molecular weight of 500.62 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid is sourced from PubChem (CID 10195931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).