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

C17H17Cl2NO4S — CID 100556144

IUPAC(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1c(Cl)cccc1C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl2NO4S/c1-11-12(4-3-5-15(11)19)10-16(17(21)22)20(2)25(23,24)14-8-6-13(18)7-9-14/h3-9,16H,10H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyGEDPCCSXNSDMFC-INIZCTEOSA-N
MW402.30 g/mol
LogP3.62
Rot. Bonds6

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

(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 100556144) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
PubChem CID100556144
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Name(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1c(Cl)cccc1C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl2NO4S/c1-11-12(4-3-5-15(11)19)10-16(17(21)22)20(2)25(23,24)14-8-6-13(18)7-9-14/h3-9,16H,10H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyGEDPCCSXNSDMFC-INIZCTEOSA-N
XLogP3.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(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
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
CID 100556280
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid (CID 100556144) is (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid is Cc1c(Cl)cccc1C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is GEDPCCSXNSDMFC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-11-12(4-3-5-15(11)19)10-16(17(21)22)20(2)25(23,24)14-8-6-13(18)7-9-14/h3-9,16H,10H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid?
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 402.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 100556144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).