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

C12H11ClN2O4S — CID 115776583

IUPAC1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C12H11ClN2O4S/c13-11-5-10(2-1-8(11)6-14)20(18,19)15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyDOWXNKSEMKMASC-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.31
Rot. Bonds3

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

1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 115776583) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID115776583
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C12H11ClN2O4S/c13-11-5-10(2-1-8(11)6-14)20(18,19)15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyDOWXNKSEMKMASC-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 115776583) is 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid is N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is DOWXNKSEMKMASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c13-11-5-10(2-1-8(11)6-14)20(18,19)15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,7H2,(H,16,17).
What are the key properties of 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115776583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).