N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide

C13H15F3N2O3S — CID 59466130

IUPACN-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3S/c1-17-22(20,21)10-6-4-9(5-7-10)11-3-2-8-18(11)12(19)13(14,15)16/h4-7,11,17H,2-3,8H2,1H3
InChIKeyMWAHDILEOQCJTG-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.82
Rot. Bonds3

About N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide

N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide (PubChem CID 59466130) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
PubChem CID59466130
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC NameN-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3S/c1-17-22(20,21)10-6-4-9(5-7-10)11-3-2-8-18(11)12(19)13(14,15)16/h4-7,11,17H,2-3,8H2,1H3
InChIKeyMWAHDILEOQCJTG-UHFFFAOYSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
CID 146570704
2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 171086663
N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
CID 59466466
N-methyl-4-[(2R)-2-pyridin-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 39156898
4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 56890613
3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46421177
3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 26666637
N-ethyl-4-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 32626765
4-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55898009
N-(4-methylphenyl)sulfonyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110874698
2-methoxy-2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 103029058
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide (CID 59466130) is N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(C2CCCN2C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
The InChIKey is MWAHDILEOQCJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-17-22(20,21)10-6-4-9(5-7-10)11-3-2-8-18(11)12(19)13(14,15)16/h4-7,11,17H,2-3,8H2,1H3.
What are the key properties of N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide has a molecular weight of 336.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 59466130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).