4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide

C21H23F3N2O3S — CID 6737199

IUPAC4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)C2CCN(Cc3ccccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-15(27)16-7-9-19(10-8-16)30(28,29)25(2)18-11-12-26(14-18)13-17-5-3-4-6-20(17)21(22,23)24/h3-10,18H,11-14H2,1-2H3
InChIKeyTVPMVGWSWODCGT-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.80
Rot. Bonds6

About 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide

4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 6737199) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID6737199
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)C2CCN(Cc3ccccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-15(27)16-7-9-19(10-8-16)30(28,29)25(2)18-11-12-26(14-18)13-17-5-3-4-6-20(17)21(22,23)24/h3-10,18H,11-14H2,1-2H3
InChIKeyTVPMVGWSWODCGT-UHFFFAOYSA-N
XLogP3.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 6737199) is 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)N(C)C2CCN(Cc3ccccc3C(F)(F)F)C2)cc1.
What is the InChIKey of 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is TVPMVGWSWODCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-15(27)16-7-9-19(10-8-16)30(28,29)25(2)18-11-12-26(14-18)13-17-5-3-4-6-20(17)21(22,23)24/h3-10,18H,11-14H2,1-2H3.
What are the key properties of 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide?
4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 6737199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).