(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H15ClN2O5S — CID 24738114

IUPAC(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(N)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-6-2-9(14)11(4-8(6)13)21(19,20)15-5-7(16)3-10(15)12(17)18/h2,4,7,10,16H,3,5,14H2,1H3,(H,17,18)/t7-,10+/m1/s1
InChIKeyLVYDKUSRCHBKPS-XCBNKYQSSA-N
MW334.78 g/mol
LogP0.44
Rot. Bonds3

About (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 24738114) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID24738114
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(N)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-6-2-9(14)11(4-8(6)13)21(19,20)15-5-7(16)3-10(15)12(17)18/h2,4,7,10,16H,3,5,14H2,1H3,(H,17,18)/t7-,10+/m1/s1
InChIKeyLVYDKUSRCHBKPS-XCBNKYQSSA-N
XLogP0.44
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713710
(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291217
(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
(2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 61143148
1-(3-amino-5-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 114379175
(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 103087712
(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 106996500
(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 124739271
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 24738114) is (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(N)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LVYDKUSRCHBKPS-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-6-2-9(14)11(4-8(6)13)21(19,20)15-5-7(16)3-10(15)12(17)18/h2,4,7,10,16H,3,5,14H2,1H3,(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 334.78 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24738114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).