1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one

C11H12F2N2O3S — CID 60709305

IUPAC1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CCN1
InChIInChI=1S/C11H12F2N2O3S/c12-8-5-9(13)7-10(6-8)19(17,18)15-3-1-11(16)14-2-4-15/h5-7H,1-4H2,(H,14,16)
InChIKeyNFXJZHBDRDBIKK-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.48
Rot. Bonds2

About 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one

1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 60709305) has the molecular formula C11H12F2N2O3S and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID60709305
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CCN1
InChIInChI=1S/C11H12F2N2O3S/c12-8-5-9(13)7-10(6-8)19(17,18)15-3-1-11(16)14-2-4-15/h5-7H,1-4H2,(H,14,16)
InChIKeyNFXJZHBDRDBIKK-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-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709319
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 107327121
1-(3,5-difluorophenyl)sulfonylpiperidin-4-one
CID 150339337
4-cyclopropylidene-1-(3,5-difluorophenyl)sulfonylpiperidine
CID 121187243
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-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60703321
6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one
CID 123514251
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
CID 110727957
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
CID 60709201
1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one
CID 113443979
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727945

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one (CID 60709305) is 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CCN1.
What is the InChIKey of 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is NFXJZHBDRDBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c12-8-5-9(13)7-10(6-8)19(17,18)15-3-1-11(16)14-2-4-15/h5-7H,1-4H2,(H,14,16).
What are the key properties of 1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one?
1-(3,5-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-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 60709305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).