N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide

C13H18F2N2O2S — CID 97064561

IUPACN-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H18F2N2O2S/c1-20(18,19)16-11-5-7-17(9-11)6-4-10-2-3-12(14)13(15)8-10/h2-3,8,11,16H,4-7,9H2,1H3/t11-/m0/s1
InChIKeyMVZUJMZPTHMQEZ-NSHDSACASA-N
MW304.36 g/mol
LogP1.13
Rot. Bonds5

About N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 97064561) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID97064561
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC NameN-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H18F2N2O2S/c1-20(18,19)16-11-5-7-17(9-11)6-4-10-2-3-12(14)13(15)8-10/h2-3,8,11,16H,4-7,9H2,1H3/t11-/m0/s1
InChIKeyMVZUJMZPTHMQEZ-NSHDSACASA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]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 N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide (CID 97064561) is N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MVZUJMZPTHMQEZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-20(18,19)16-11-5-7-17(9-11)6-4-10-2-3-12(14)13(15)8-10/h2-3,8,11,16H,4-7,9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 304.36 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 97064561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).