2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

C13H16ClFN2O3S — CID 156906193

IUPAC2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESO=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16ClFN2O3S/c14-10-13(18)16-6-1-7-17(9-8-16)21(19,20)12-4-2-11(15)3-5-12/h2-5H,1,6-10H2
InChIKeyFSSOUDWKRDPMFL-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.29
Rot. Bonds3

About 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 156906193) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID156906193
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESO=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16ClFN2O3S/c14-10-13(18)16-6-1-7-17(9-8-16)21(19,20)12-4-2-11(15)3-5-12/h2-5H,1,6-10H2
InChIKeyFSSOUDWKRDPMFL-UHFFFAOYSA-N
XLogP1.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-pyrazol-1-ylethanone
CID 99163816
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 55909367
2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 156906193) is 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is FSSOUDWKRDPMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c14-10-13(18)16-6-1-7-17(9-8-16)21(19,20)12-4-2-11(15)3-5-12/h2-5H,1,6-10H2.
What are the key properties of 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 334.80 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 156906193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).