[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide

C12H13ClF2N2O3S — CID 125173276

IUPAC[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1CCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C12H13ClF2N2O3S/c13-9-4-11(15)10(14)3-8(9)12(18)17-2-1-7(5-17)6-21(16,19)20/h3-4,7H,1-2,5-6H2,(H2,16,19,20)/t7-/m0/s1
InChIKeyAHONVIMJPCFGAI-ZETCQYMHSA-N
MW338.76 g/mol
LogP1.37
Rot. Bonds3

About [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide

[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 125173276) has the molecular formula C12H13ClF2N2O3S and a molecular weight of 338.76 g/mol. Its IUPAC name is [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID125173276
Molecular FormulaC12H13ClF2N2O3S
Molecular Weight338.76 g/mol
Exact Mass338.03
IUPAC Name[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1CCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C12H13ClF2N2O3S/c13-9-4-11(15)10(14)3-8(9)12(18)17-2-1-7(5-17)6-21(16,19)20/h3-4,7H,1-2,5-6H2,(H2,16,19,20)/t7-/m0/s1
InChIKeyAHONVIMJPCFGAI-ZETCQYMHSA-N
XLogP1.37
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide 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 [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide (CID 125173276) is [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)C[C@H]1CCN(C(=O)c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is AHONVIMJPCFGAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClF2N2O3S/c13-9-4-11(15)10(14)3-8(9)12(18)17-2-1-7(5-17)6-21(16,19)20/h3-4,7H,1-2,5-6H2,(H2,16,19,20)/t7-/m0/s1.
What are the key properties of [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide?
[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 338.76 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 125173276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).