5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide

C25H21F6N3O5S2 — CID 46229389

IUPAC5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H21F6N3O5S2/c26-24(27,28)20-8-7-19(40(36,37)18-4-2-1-3-5-18)14-21(20)41(38,39)33-17-10-12-34(13-11-17)23(35)16-6-9-22(32-15-16)25(29,30)31/h1-9,14-15,17,33H,10-13H2
InChIKeyJXGZVPQNJLPIJI-UHFFFAOYSA-N
MW621.58 g/mol
LogP4.54
Rot. Bonds6

About 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide

5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 46229389) has the molecular formula C25H21F6N3O5S2 and a molecular weight of 621.58 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide
PubChem CID46229389
Molecular FormulaC25H21F6N3O5S2
Molecular Weight621.58 g/mol
Exact Mass621.08
IUPAC Name5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H21F6N3O5S2/c26-24(27,28)20-8-7-19(40(36,37)18-4-2-1-3-5-18)14-21(20)41(38,39)33-17-10-12-34(13-11-17)23(35)16-6-9-22(32-15-16)25(29,30)31/h1-9,14-15,17,33H,10-13H2
InChIKeyJXGZVPQNJLPIJI-UHFFFAOYSA-N
XLogP4.54
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide (CID 46229389) is 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide is O=C(c1ccc(C(F)(F)F)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is JXGZVPQNJLPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O5S2/c26-24(27,28)20-8-7-19(40(36,37)18-4-2-1-3-5-18)14-21(20)41(38,39)33-17-10-12-34(13-11-17)23(35)16-6-9-22(32-15-16)25(29,30)31/h1-9,14-15,17,33H,10-13H2.
What are the key properties of 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide?
5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 621.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-(trifluoromethyl)-N-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 46229389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).