4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C19H19ClFN3O4S — CID 56511078

IUPAC4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClFN3O4S/c20-17-12-14(21)3-6-16(17)19(26)24-9-7-23(8-10-24)18(25)11-13-1-4-15(5-2-13)29(22,27)28/h1-6,12H,7-11H2,(H2,22,27,28)
InChIKeyBULYWUMHPGGBIC-UHFFFAOYSA-N
MW439.90 g/mol
LogP1.65
Rot. Bonds4

About 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 56511078) has the molecular formula C19H19ClFN3O4S and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID56511078
Molecular FormulaC19H19ClFN3O4S
Molecular Weight439.90 g/mol
Exact Mass439.08
IUPAC Name4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClFN3O4S/c20-17-12-14(21)3-6-16(17)19(26)24-9-7-23(8-10-24)18(25)11-13-1-4-15(5-2-13)29(22,27)28/h1-6,12H,7-11H2,(H2,22,27,28)
InChIKeyBULYWUMHPGGBIC-UHFFFAOYSA-N
XLogP1.65
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765367
4-[2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511454
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 73168116
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 48869030
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119307828
1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51129279
(2-chloro-4-fluorophenyl)-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]methanone
CID 6735588
2-(4-chlorophenyl)-1-[4-(3,5-difluorobenzoyl)piperazin-1-yl]ethanone
CID 86996657

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 56511078) is 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is BULYWUMHPGGBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4S/c20-17-12-14(21)3-6-16(17)19(26)24-9-7-23(8-10-24)18(25)11-13-1-4-15(5-2-13)29(22,27)28/h1-6,12H,7-11H2,(H2,22,27,28).
What are the key properties of 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 439.90 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 56511078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).