1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide

C12H12ClN3O3S — CID 103989366

IUPAC1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)C2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O3S/c13-10-5-8(6-14)1-2-11(10)20(18,19)16-4-3-9(7-16)12(15)17/h1-2,5,9H,3-4,7H2,(H2,15,17)
InChIKeyYBODVPBRQNXTLY-UHFFFAOYSA-N
MW313.77 g/mol
LogP0.71
Rot. Bonds3

About 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide

1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 103989366) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
PubChem CID103989366
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)C2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O3S/c13-10-5-8(6-14)1-2-11(10)20(18,19)16-4-3-9(7-16)12(15)17/h1-2,5,9H,3-4,7H2,(H2,15,17)
InChIKeyYBODVPBRQNXTLY-UHFFFAOYSA-N
XLogP0.71
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide (CID 103989366) is 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide is N#Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)C2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is YBODVPBRQNXTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c13-10-5-8(6-14)1-2-11(10)20(18,19)16-4-3-9(7-16)12(15)17/h1-2,5,9H,3-4,7H2,(H2,15,17).
What are the key properties of 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide?
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 313.77 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 103989366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).