N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide

C13H17F3N2O2S — CID 44578316

IUPACN-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)18(11-6-7-17-8-11)9-10-4-2-3-5-12(10)13(14,15)16/h2-5,11,17H,6-9H2,1H3/t11-/m0/s1
InChIKeyZXJNEUYTPXBETE-NSHDSACASA-N
MW322.35 g/mol
LogP1.83
Rot. Bonds4

About N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide

N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide (PubChem CID 44578316) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide
PubChem CID44578316
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)18(11-6-7-17-8-11)9-10-4-2-3-5-12(10)13(14,15)16/h2-5,11,17H,6-9H2,1H3/t11-/m0/s1
InChIKeyZXJNEUYTPXBETE-NSHDSACASA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide (CID 44578316) is N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1.
What is the InChIKey of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is ZXJNEUYTPXBETE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-21(19,20)18(11-6-7-17-8-11)9-10-4-2-3-5-12(10)13(14,15)16/h2-5,11,17H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-pyrrolidin-3-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 44578316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).