(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid

C17H18ClNO4S — CID 100556280

IUPAC(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
SMILESCc1ccc(Cl)cc1C[C@H](C(=O)O)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18ClNO4S/c1-12-8-9-14(18)10-13(12)11-16(17(20)21)19(2)24(22,23)15-6-4-3-5-7-15/h3-10,16H,11H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyPFKQLKCJYDWTSO-MRXNPFEDSA-N
MW367.85 g/mol
LogP2.96
Rot. Bonds6

About (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid

(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid (PubChem CID 100556280) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
PubChem CID100556280
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
SMILESCc1ccc(Cl)cc1C[C@H](C(=O)O)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18ClNO4S/c1-12-8-9-14(18)10-13(12)11-16(17(20)21)19(2)24(22,23)15-6-4-3-5-7-15/h3-10,16H,11H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyPFKQLKCJYDWTSO-MRXNPFEDSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic 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-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
CID 94687971
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
CID 133241622
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid (CID 100556280) is (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid is Cc1ccc(Cl)cc1C[C@H](C(=O)O)N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid?
The InChIKey is PFKQLKCJYDWTSO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-12-8-9-14(18)10-13(12)11-16(17(20)21)19(2)24(22,23)15-6-4-3-5-7-15/h3-10,16H,11H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid?
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid has a molecular weight of 367.85 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 100556280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).