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

C12H16ClFN2O2S — CID 97242249

IUPACN-[(2S,3S)-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-/m0/s1
InChIKeyPKCUWVINZAQZSN-RYUDHWBXSA-N
MW306.79 g/mol
LogP1.77
Rot. Bonds3

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

N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 97242249) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
PubChem CID97242249
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC NameN-[(2S,3S)-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-/m0/s1
InChIKeyPKCUWVINZAQZSN-RYUDHWBXSA-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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Related Compounds

N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 124778682
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 97242613
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-2-carboxamide
CID 124778983
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066314
(2R)-N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-6-oxopiperidine-2-carboxamide
CID 146150243
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
CID 124856956
(2R,3R)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 124857843
(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 99799973
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414624
1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 98854487
1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 97248752

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide (CID 97242249) is N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-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,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is PKCUWVINZAQZSN-RYUDHWBXSA-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-/m0/s1.
What are the key properties of N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-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,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 97242249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).