(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid

C12H11ClN2O4S — CID 103862708

IUPAC(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C12H11ClN2O4S/c13-10-6-9(4-3-8(10)7-14)20(18,19)15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5H2,(H,16,17)/t11-/m1/s1
InChIKeyWNKQSCBTYISEDJ-LLVKDONJSA-N
MW314.75 g/mol
LogP1.45
Rot. Bonds3

About (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 103862708) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID103862708
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C12H11ClN2O4S/c13-10-6-9(4-3-8(10)7-14)20(18,19)15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5H2,(H,16,17)/t11-/m1/s1
InChIKeyWNKQSCBTYISEDJ-LLVKDONJSA-N
XLogP1.45
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581
2-chloro-4-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 94025265
1-(4-bromophenyl)sulfonyl-N-(3-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
CID 43041852
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 103862708) is (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid is N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is WNKQSCBTYISEDJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c13-10-6-9(4-3-8(10)7-14)20(18,19)15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103862708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).