5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C24H22F3N3O5S2 — CID 46229366

IUPAC5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1cccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H22F3N3O5S2/c25-24(26,27)21-9-8-20(36(32,33)19-6-2-1-3-7-19)15-22(21)37(34,35)29-18-10-13-30(14-11-18)23(31)17-5-4-12-28-16-17/h1-9,12,15-16,18,29H,10-11,13-14H2
InChIKeyKRQSYJIYPLUQBO-UHFFFAOYSA-N
MW553.58 g/mol
LogP3.52
Rot. Bonds6

About 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46229366) has the molecular formula C24H22F3N3O5S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46229366
Molecular FormulaC24H22F3N3O5S2
Molecular Weight553.58 g/mol
Exact Mass553.10
IUPAC Name5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1cccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H22F3N3O5S2/c25-24(26,27)21-9-8-20(36(32,33)19-6-2-1-3-7-19)15-22(21)37(34,35)29-18-10-13-30(14-11-18)23(31)17-5-4-12-28-16-17/h1-9,12,15-16,18,29H,10-11,13-14H2
InChIKeyKRQSYJIYPLUQBO-UHFFFAOYSA-N
XLogP3.52
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 46229366) is 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1cccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KRQSYJIYPLUQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S2/c25-24(26,27)21-9-8-20(36(32,33)19-6-2-1-3-7-19)15-22(21)37(34,35)29-18-10-13-30(14-11-18)23(31)17-5-4-12-28-16-17/h1-9,12,15-16,18,29H,10-11,13-14H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 553.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46229366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).