N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide

C12H16ClFN2O2S — CID 97242250

IUPACN-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
SMILESCN1CC[C@@H](NS(C)(=O)=O)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16ClFN2O2S/c1-16-6-5-11(15-19(2,17)18)12(16)8-3-4-9(13)10(14)7-8/h3-4,7,11-12,15H,5-6H2,1-2H3/t11-,12+/m1/s1
InChIKeyPKCUWVINZAQZSN-NEPJUHHUSA-N
MW306.79 g/mol
LogP1.77
Rot. Bonds3

About N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 97242250) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
PubChem CID97242250
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC NameN-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
SMILESCN1CC[C@@H](NS(C)(=O)=O)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16ClFN2O2S/c1-16-6-5-11(15-19(2,17)18)12(16)8-3-4-9(13)10(14)7-8/h3-4,7,11-12,15H,5-6H2,1-2H3/t11-,12+/m1/s1
InChIKeyPKCUWVINZAQZSN-NEPJUHHUSA-N
XLogP1.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide (CID 97242250) is N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide is CN1CC[C@@H](NS(C)(=O)=O)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is PKCUWVINZAQZSN-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-16-6-5-11(15-19(2,17)18)12(16)8-3-4-9(13)10(14)7-8/h3-4,7,11-12,15H,5-6H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 306.79 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 97242250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).