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

C12H13F3N2O3S — CID 146570704

IUPAC4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)11(18)17-7-1-2-10(17)8-3-5-9(6-4-8)21(16,19)20/h3-6,10H,1-2,7H2,(H2,16,19,20)
InChIKeyUBZYXRBGWUBPBX-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.56
Rot. Bonds2

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

4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide (PubChem CID 146570704) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
PubChem CID146570704
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)11(18)17-7-1-2-10(17)8-3-5-9(6-4-8)21(16,19)20/h3-6,10H,1-2,7H2,(H2,16,19,20)
InChIKeyUBZYXRBGWUBPBX-UHFFFAOYSA-N
XLogP1.56
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide (CID 146570704) is 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2CCCN2C(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
The InChIKey is UBZYXRBGWUBPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)11(18)17-7-1-2-10(17)8-3-5-9(6-4-8)21(16,19)20/h3-6,10H,1-2,7H2,(H2,16,19,20).
What are the key properties of 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide?
4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide has a molecular weight of 322.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 146570704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).