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

C25H22ClF3N2O5S2 — CID 46229727

IUPAC5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1Cl)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H22ClF3N2O5S2/c26-22-9-5-4-8-20(22)24(32)31-14-12-17(13-15-31)30-38(35,36)23-16-19(10-11-21(23)25(27,28)29)37(33,34)18-6-2-1-3-7-18/h1-11,16-17,30H,12-15H2
InChIKeyZMBNIOOXNAOASY-UHFFFAOYSA-N
MW587.04 g/mol
LogP4.77
Rot. Bonds6

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

5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46229727) has the molecular formula C25H22ClF3N2O5S2 and a molecular weight of 587.04 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46229727
Molecular FormulaC25H22ClF3N2O5S2
Molecular Weight587.04 g/mol
Exact Mass586.06
IUPAC Name5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1Cl)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H22ClF3N2O5S2/c26-22-9-5-4-8-20(22)24(32)31-14-12-17(13-15-31)30-38(35,36)23-16-19(10-11-21(23)25(27,28)29)37(33,34)18-6-2-1-3-7-18/h1-11,16-17,30H,12-15H2
InChIKeyZMBNIOOXNAOASY-UHFFFAOYSA-N
XLogP4.77
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.04
LogP ≤ 54.77
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-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 46229727) is 5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccccc1Cl)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZMBNIOOXNAOASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O5S2/c26-22-9-5-4-8-20(22)24(32)31-14-12-17(13-15-31)30-38(35,36)23-16-19(10-11-21(23)25(27,28)29)37(33,34)18-6-2-1-3-7-18/h1-11,16-17,30H,12-15H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 587.04 g/mol, XLogP of 4.77, 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-(2-chlorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46229727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).