(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid

C16H14Cl3NO4S — CID 125044995

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
SMILESCN([C@H](Cc1ccc(Cl)cc1Cl)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3NO4S/c1-20(25(23,24)13-6-4-11(17)5-7-13)15(16(21)22)8-10-2-3-12(18)9-14(10)19/h2-7,9,15H,8H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyDPEVLEZSFUJYIT-OAHLLOKOSA-N
MW422.72 g/mol
LogP3.96
Rot. Bonds6

About (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid

(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid (PubChem CID 125044995) has the molecular formula C16H14Cl3NO4S and a molecular weight of 422.72 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
PubChem CID125044995
Molecular FormulaC16H14Cl3NO4S
Molecular Weight422.72 g/mol
Exact Mass420.97
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
SMILESCN([C@H](Cc1ccc(Cl)cc1Cl)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3NO4S/c1-20(25(23,24)13-6-4-11(17)5-7-13)15(16(21)22)8-10-2-3-12(18)9-14(10)19/h2-7,9,15H,8H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyDPEVLEZSFUJYIT-OAHLLOKOSA-N
XLogP3.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.72
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
CID 100556280
(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-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
CID 6977133
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid (CID 125044995) is (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid is CN([C@H](Cc1ccc(Cl)cc1Cl)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid?
The InChIKey is DPEVLEZSFUJYIT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14Cl3NO4S/c1-20(25(23,24)13-6-4-11(17)5-7-13)15(16(21)22)8-10-2-3-12(18)9-14(10)19/h2-7,9,15H,8H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid?
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid has a molecular weight of 422.72 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 125044995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).