3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide

C13H17F3N2O2S — CID 48946307

IUPAC3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C13H17F3N2O2S/c1-10-3-2-4-12(7-10)21(19,20)17-11-5-6-18(8-11)9-13(14,15)16/h2-4,7,11,17H,5-6,8-9H2,1H3
InChIKeyDKESYGXIZJGIQS-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.91
Rot. Bonds4

About 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide

3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 48946307) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
PubChem CID48946307
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C13H17F3N2O2S/c1-10-3-2-4-12(7-10)21(19,20)17-11-5-6-18(8-11)9-13(14,15)16/h2-4,7,11,17H,5-6,8-9H2,1H3
InChIKeyDKESYGXIZJGIQS-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 94764478
N-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide
CID 6736919
N-(1-acetylpiperidin-4-yl)-3-methylbenzenesulfonamide
CID 47114532
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
N-cyclooctyl-3-methylbenzenesulfonamide
CID 2497018
N-[(3-methylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43768782
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914279
3-(benzylsulfamoyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
CID 60604981
N-[(3R)-1-[(5-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130225346
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide (CID 48946307) is 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide is Cc1cccc(S(=O)(=O)NC2CCN(CC(F)(F)F)C2)c1.
What is the InChIKey of 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is DKESYGXIZJGIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-10-3-2-4-12(7-10)21(19,20)17-11-5-6-18(8-11)9-13(14,15)16/h2-4,7,11,17H,5-6,8-9H2,1H3.
What are the key properties of 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 48946307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).