1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide

C13H16FN3O2S — CID 71976834

IUPAC1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCCN1c1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O2S/c1-16-20(18,19)9-11-3-2-6-17(11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyCXAWTPBQMPMKCV-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.22
Rot. Bonds4

About 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide

1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 71976834) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
PubChem CID71976834
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCCN1c1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O2S/c1-16-20(18,19)9-11-3-2-6-17(11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyCXAWTPBQMPMKCV-UHFFFAOYSA-N
XLogP1.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide (CID 71976834) is 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)CC1CCCN1c1ccc(C#N)cc1F.
What is the InChIKey of 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is CXAWTPBQMPMKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-16-20(18,19)9-11-3-2-6-17(11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3.
What are the key properties of 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 297.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71976834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).