(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid

C22H18Cl2N2O5S — CID 69208285

IUPAC(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2O5S/c23-15-6-11-18(19(24)13-15)21(27)25-16-7-9-17(10-8-16)32(30,31)26-20(22(28)29)12-14-4-2-1-3-5-14/h1-11,13,20,26H,12H2,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyMYSOCNXHBNOGRA-FQEVSTJZSA-N
MW493.37 g/mol
LogP4.22
Rot. Bonds8

About (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 69208285) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID69208285
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC Name(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2O5S/c23-15-6-11-18(19(24)13-15)21(27)25-16-7-9-17(10-8-16)32(30,31)26-20(22(28)29)12-14-4-2-1-3-5-14/h1-11,13,20,26H,12H2,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyMYSOCNXHBNOGRA-FQEVSTJZSA-N
XLogP4.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 69206535
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
N-[4-(benzenesulfonamido)phenyl]-2,4-dichlorobenzamide
CID 2311784
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
2,4-dichloro-N-[4-[(2,4-dichlorobenzoyl)sulfamoyl]phenyl]benzamide
CID 5064055
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 69208285) is (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is MYSOCNXHBNOGRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c23-15-6-11-18(19(24)13-15)21(27)25-16-7-9-17(10-8-16)32(30,31)26-20(22(28)29)12-14-4-2-1-3-5-14/h1-11,13,20,26H,12H2,(H,25,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 493.37 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69208285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).