(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H14ClNO5S — CID 64713710

IUPAC(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H14ClNO5S/c1-7-9(13)3-2-4-11(7)20(18,19)14-6-8(15)5-10(14)12(16)17/h2-4,8,10,15H,5-6H2,1H3,(H,16,17)/t8-,10-/m0/s1
InChIKeyQMZMEDCSFUCSSN-WPRPVWTQSA-N
MW319.77 g/mol
LogP0.86
Rot. Bonds3

About (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64713710) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64713710
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H14ClNO5S/c1-7-9(13)3-2-4-11(7)20(18,19)14-6-8(15)5-10(14)12(16)17/h2-4,8,10,15H,5-6H2,1H3,(H,16,17)/t8-,10-/m0/s1
InChIKeyQMZMEDCSFUCSSN-WPRPVWTQSA-N
XLogP0.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
(4R)-3-(3-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61141539
(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 24738114
4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43092681
(2S)-4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61144403
(2R,4R)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 103087712
(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 93483066
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 64713710) is (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QMZMEDCSFUCSSN-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-7-9(13)3-2-4-11(7)20(18,19)14-6-8(15)5-10(14)12(16)17/h2-4,8,10,15H,5-6H2,1H3,(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 319.77 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).