4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C19H16BrF5N2O3S — CID 87719374

IUPAC4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H16BrF5N2O3S/c20-12-2-4-17(14(10-12)19(23,24)25)31(29,30)26-13-5-7-27(8-6-13)18(28)11-1-3-15(21)16(22)9-11/h1-4,9-10,13,26H,5-8H2
InChIKeyPWRQKETXDHBJHL-UHFFFAOYSA-N
MW527.31 g/mol
LogP4.33
Rot. Bonds4

About 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 87719374) has the molecular formula C19H16BrF5N2O3S and a molecular weight of 527.31 g/mol. Its IUPAC name is 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID87719374
Molecular FormulaC19H16BrF5N2O3S
Molecular Weight527.31 g/mol
Exact Mass526.00
IUPAC Name4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H16BrF5N2O3S/c20-12-2-4-17(14(10-12)19(23,24)25)31(29,30)26-13-5-7-27(8-6-13)18(28)11-1-3-15(21)16(22)9-11/h1-4,9-10,13,26H,5-8H2
InChIKeyPWRQKETXDHBJHL-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.31
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 87719374) is 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(F)c(F)c1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PWRQKETXDHBJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF5N2O3S/c20-12-2-4-17(14(10-12)19(23,24)25)31(29,30)26-13-5-7-27(8-6-13)18(28)11-1-3-15(21)16(22)9-11/h1-4,9-10,13,26H,5-8H2.
What are the key properties of 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 527.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87719374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).