5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide

C25H23F3N2O5S2 — CID 46229726

IUPAC5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H23F3N2O5S2/c26-25(27,28)22-12-11-21(36(32,33)20-9-5-2-6-10-20)17-23(22)37(34,35)29-19-13-15-30(16-14-19)24(31)18-7-3-1-4-8-18/h1-12,17,19,29H,13-16H2
InChIKeyIPZIECHJCHUYLR-UHFFFAOYSA-N
MW552.60 g/mol
LogP4.12
Rot. Bonds6

About 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46229726) has the molecular formula C25H23F3N2O5S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46229726
Molecular FormulaC25H23F3N2O5S2
Molecular Weight552.60 g/mol
Exact Mass552.10
IUPAC Name5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H23F3N2O5S2/c26-25(27,28)22-12-11-21(36(32,33)20-9-5-2-6-10-20)17-23(22)37(34,35)29-19-13-15-30(16-14-19)24(31)18-7-3-1-4-8-18/h1-12,17,19,29H,13-16H2
InChIKeyIPZIECHJCHUYLR-UHFFFAOYSA-N
XLogP4.12
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide (CID 46229726) is 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IPZIECHJCHUYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S2/c26-25(27,28)22-12-11-21(36(32,33)20-9-5-2-6-10-20)17-23(22)37(34,35)29-19-13-15-30(16-14-19)24(31)18-7-3-1-4-8-18/h1-12,17,19,29H,13-16H2.
What are the key properties of 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(1-benzoylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46229726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).