cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C18H25FN2O3S — CID 31667720

IUPACcyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O3S/c19-16-7-9-17(10-8-16)25(23,24)21-12-4-11-20(13-14-21)18(22)15-5-2-1-3-6-15/h7-10,15H,1-6,11-14H2
InChIKeyKPUOROPSMRUGBR-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.63
Rot. Bonds3

About cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 31667720) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID31667720
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Namecyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O3S/c19-16-7-9-17(10-8-16)25(23,24)21-12-4-11-20(13-14-21)18(22)15-5-2-1-3-6-15/h7-10,15H,1-6,11-14H2
InChIKeyKPUOROPSMRUGBR-UHFFFAOYSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
CID 119302951
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
(4-cyclopentylpiperazin-1-yl)-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanone
CID 110246552

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 31667720) is cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is O=C(C1CCCCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is KPUOROPSMRUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c19-16-7-9-17(10-8-16)25(23,24)21-12-4-11-20(13-14-21)18(22)15-5-2-1-3-6-15/h7-10,15H,1-6,11-14H2.
What are the key properties of cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 368.47 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 31667720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).