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

C24H22F3N3O5S2 — CID 46229365

IUPAC5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccn1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H22F3N3O5S2/c25-24(26,27)20-10-9-19(36(32,33)18-6-2-1-3-7-18)16-22(20)37(34,35)29-17-11-14-30(15-12-17)23(31)21-8-4-5-13-28-21/h1-10,13,16-17,29H,11-12,14-15H2
InChIKeyKTXPWQMRCCXMLX-UHFFFAOYSA-N
MW553.58 g/mol
LogP3.52
Rot. Bonds6

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

5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46229365) has the molecular formula C24H22F3N3O5S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46229365
Molecular FormulaC24H22F3N3O5S2
Molecular Weight553.58 g/mol
Exact Mass553.10
IUPAC Name5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccn1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H22F3N3O5S2/c25-24(26,27)20-10-9-19(36(32,33)18-6-2-1-3-7-18)16-22(20)37(34,35)29-17-11-14-30(15-12-17)23(31)21-8-4-5-13-28-21/h1-10,13,16-17,29H,11-12,14-15H2
InChIKeyKTXPWQMRCCXMLX-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-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 46229365) is 5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccccn1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KTXPWQMRCCXMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S2/c25-24(26,27)20-10-9-19(36(32,33)18-6-2-1-3-7-18)16-22(20)37(34,35)29-17-11-14-30(15-12-17)23(31)21-8-4-5-13-28-21/h1-10,13,16-17,29H,11-12,14-15H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(pyridine-2-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-2-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46229365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).