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

C12H11ClN2O5S — CID 63842309

IUPAC(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11ClN2O5S/c13-8-2-1-7(5-14)11(3-8)21(19,20)15-6-9(16)4-10(15)12(17)18/h1-3,9-10,16H,4,6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyUQZZHRAFFFORNS-ZJUUUORDSA-N
MW330.75 g/mol
LogP0.42
Rot. Bonds3

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

(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63842309) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63842309
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11ClN2O5S/c13-8-2-1-7(5-14)11(3-8)21(19,20)15-6-9(16)4-10(15)12(17)18/h1-3,9-10,16H,4,6H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyUQZZHRAFFFORNS-ZJUUUORDSA-N
XLogP0.42
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712507
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022
(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 106996500
(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 79000328
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106593338
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 63842309) is (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is UQZZHRAFFFORNS-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c13-8-2-1-7(5-14)11(3-8)21(19,20)15-6-9(16)4-10(15)12(17)18/h1-3,9-10,16H,4,6H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 330.75 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).