1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone

C25H30FN3O4S — CID 55434824

IUPAC1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)(c2ccccc2)CC1
InChIInChI=1S/C25H30FN3O4S/c1-20(30)27-16-12-25(13-17-27,21-6-3-2-4-7-21)24(31)28-14-5-15-29(19-18-28)34(32,33)23-10-8-22(26)9-11-23/h2-4,6-11H,5,12-19H2,1H3
InChIKeyFKTXSVNBKVJASB-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone

1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone (PubChem CID 55434824) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
PubChem CID55434824
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)(c2ccccc2)CC1
InChIInChI=1S/C25H30FN3O4S/c1-20(30)27-16-12-25(13-17-27,21-6-3-2-4-7-21)24(31)28-14-5-15-29(19-18-28)34(32,33)23-10-8-22(26)9-11-23/h2-4,6-11H,5,12-19H2,1H3
InChIKeyFKTXSVNBKVJASB-UHFFFAOYSA-N
XLogP2.63
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclobutyl]methanone
CID 46561290
[1-(4-fluorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 30783883
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 26203857
[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268
(1-aminocyclopentyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119265625
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55434967
4-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperazine-1-sulfonamide
CID 51133844
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55935351
(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
CID 119302953

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone (CID 55434824) is 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone?
The InChIKey is FKTXSVNBKVJASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-20(30)27-16-12-25(13-17-27,21-6-3-2-4-7-21)24(31)28-14-5-15-29(19-18-28)34(32,33)23-10-8-22(26)9-11-23/h2-4,6-11H,5,12-19H2,1H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone?
1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone has a molecular weight of 487.60 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 55434824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).