2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C19H20F4N2O2S — CID 171913966

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2-c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F4N2O2S/c1-25-10-8-14(9-11-25)24-28(26,27)18-5-3-2-4-15(18)13-6-7-17(20)16(12-13)19(21,22)23/h2-7,12,14,24H,8-11H2,1H3
InChIKeyMJEZBSZILZIXLH-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.88
Rot. Bonds4

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 171913966) has the molecular formula C19H20F4N2O2S and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID171913966
Molecular FormulaC19H20F4N2O2S
Molecular Weight416.44 g/mol
Exact Mass416.12
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2-c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20F4N2O2S/c1-25-10-8-14(9-11-25)24-28(26,27)18-5-3-2-4-15(18)13-6-7-17(20)16(12-13)19(21,22)23/h2-7,12,14,24H,8-11H2,1H3
InChIKeyMJEZBSZILZIXLH-UHFFFAOYSA-N
XLogP3.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 171913966) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccccc2-c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is MJEZBSZILZIXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O2S/c1-25-10-8-14(9-11-25)24-28(26,27)18-5-3-2-4-15(18)13-6-7-17(20)16(12-13)19(21,22)23/h2-7,12,14,24H,8-11H2,1H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 416.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 171913966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).