(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one

C23H26FN3O4S — CID 2091886

IUPAC(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H26FN3O4S/c24-19-11-9-18(10-12-19)22(28)27-13-5-4-8-21(23(27)29)25-14-16-26(17-15-25)32(30,31)20-6-2-1-3-7-20/h1-3,6-7,9-12,21H,4-5,8,13-17H2/t21-/m0/s1
InChIKeyZHSRHFXZDRXVKT-NRFANRHFSA-N
MW459.54 g/mol
LogP2.35
Rot. Bonds4

About (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one

(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 2091886) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID2091886
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCC[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H26FN3O4S/c24-19-11-9-18(10-12-19)22(28)27-13-5-4-8-21(23(27)29)25-14-16-26(17-15-25)32(30,31)20-6-2-1-3-7-20/h1-3,6-7,9-12,21H,4-5,8,13-17H2/t21-/m0/s1
InChIKeyZHSRHFXZDRXVKT-NRFANRHFSA-N
XLogP2.35
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
CID 7777433
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one
CID 42930236
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925822
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 42915262
[4-(benzenesulfonyl)piperazin-1-yl]-(4-cyclopentyloxyphenyl)methanone
CID 55605182
2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55827655
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223995
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24981880

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one (CID 2091886) is (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one is O=C(c1ccc(F)cc1)N1CCCC[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.
What is the InChIKey of (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is ZHSRHFXZDRXVKT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-19-11-9-18(10-12-19)22(28)27-13-5-4-8-21(23(27)29)25-14-16-26(17-15-25)32(30,31)20-6-2-1-3-7-20/h1-3,6-7,9-12,21H,4-5,8,13-17H2/t21-/m0/s1.
What are the key properties of (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one?
(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 459.54 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 2091886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).