1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one

C11H12F2N2O3S — CID 60703321

IUPAC1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2c(F)cccc2F)CCN1
InChIInChI=1S/C11H12F2N2O3S/c12-8-2-1-3-9(13)11(8)19(17,18)15-6-4-10(16)14-5-7-15/h1-3H,4-7H2,(H,14,16)
InChIKeyXFVSJBVVYRKRNA-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.48
Rot. Bonds2

About 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one

1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 60703321) has the molecular formula C11H12F2N2O3S and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID60703321
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2c(F)cccc2F)CCN1
InChIInChI=1S/C11H12F2N2O3S/c12-8-2-1-3-9(13)11(8)19(17,18)15-6-4-10(16)14-5-7-15/h1-3H,4-7H2,(H,14,16)
InChIKeyXFVSJBVVYRKRNA-UHFFFAOYSA-N
XLogP0.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 154738616
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 107327121
1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709305
1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 103171468
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
CID 63004443
1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
1-(2,6-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981797
1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709319
4-(3-fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 47261545
1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one
CID 113443979

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one (CID 60703321) is 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)c2c(F)cccc2F)CCN1.
What is the InChIKey of 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is XFVSJBVVYRKRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c12-8-2-1-3-9(13)11(8)19(17,18)15-6-4-10(16)14-5-7-15/h1-3H,4-7H2,(H,14,16).
What are the key properties of 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 290.29 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 60703321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).