2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid

C23H22N2O5S — CID 22456318

IUPAC2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-7-9-18(10-8-16)22(26)24-19-11-13-20(14-12-19)31(29,30)25-21(23(27)28)15-17-5-3-2-4-6-17/h2-14,21,25H,15H2,1H3,(H,24,26)(H,27,28)
InChIKeyWUMGWKJNFKXXRX-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.22
Rot. Bonds8

About 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22456318) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22456318
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-7-9-18(10-8-16)22(26)24-19-11-13-20(14-12-19)31(29,30)25-21(23(27)28)15-17-5-3-2-4-6-17/h2-14,21,25H,15H2,1H3,(H,24,26)(H,27,28)
InChIKeyWUMGWKJNFKXXRX-UHFFFAOYSA-N
XLogP3.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
CID 171980397
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide
CID 18425188

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22456318) is 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is WUMGWKJNFKXXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16-7-9-18(10-8-16)22(26)24-19-11-13-20(14-12-19)31(29,30)25-21(23(27)28)15-17-5-3-2-4-6-17/h2-14,21,25H,15H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22456318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).