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

C24H21ClF3N3O5S2 — CID 24768603

IUPAC5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H21ClF3N3O5S2/c25-22-9-6-16(15-29-22)23(32)31-12-10-17(11-13-31)30-38(35,36)21-14-19(7-8-20(21)24(26,27)28)37(33,34)18-4-2-1-3-5-18/h1-9,14-15,17,30H,10-13H2
InChIKeyPVSIUMMRWKXDQI-UHFFFAOYSA-N
MW588.03 g/mol
LogP4.17
Rot. Bonds6

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

5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24768603) has the molecular formula C24H21ClF3N3O5S2 and a molecular weight of 588.03 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24768603
Molecular FormulaC24H21ClF3N3O5S2
Molecular Weight588.03 g/mol
Exact Mass587.06
IUPAC Name5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H21ClF3N3O5S2/c25-22-9-6-16(15-29-22)23(32)31-12-10-17(11-13-31)30-38(35,36)21-14-19(7-8-20(21)24(26,27)28)37(33,34)18-4-2-1-3-5-18/h1-9,14-15,17,30H,10-13H2
InChIKeyPVSIUMMRWKXDQI-UHFFFAOYSA-N
XLogP4.17
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.03
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 24768603) is 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PVSIUMMRWKXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O5S2/c25-22-9-6-16(15-29-22)23(32)31-12-10-17(11-13-31)30-38(35,36)21-14-19(7-8-20(21)24(26,27)28)37(33,34)18-4-2-1-3-5-18/h1-9,14-15,17,30H,10-13H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 588.03 g/mol, XLogP of 4.17, 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-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24768603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).