(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid

C18H20ClNO4S — CID 100555513

IUPAC(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO4S/c1-3-13-4-6-14(7-5-13)12-17(18(21)22)20(2)25(23,24)16-10-8-15(19)9-11-16/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyWFZOBUUCKKUUKR-KRWDZBQOSA-N
MW381.88 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid (PubChem CID 100555513) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
PubChem CID100555513
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO4S/c1-3-13-4-6-14(7-5-13)12-17(18(21)22)20(2)25(23,24)16-10-8-15(19)9-11-16/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyWFZOBUUCKKUUKR-KRWDZBQOSA-N
XLogP3.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)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

(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid (CID 100555513) is (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid is CCc1ccc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid?
The InChIKey is WFZOBUUCKKUUKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-3-13-4-6-14(7-5-13)12-17(18(21)22)20(2)25(23,24)16-10-8-15(19)9-11-16/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid?
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid has a molecular weight of 381.88 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid is sourced from PubChem (CID 100555513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).