1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one

C13H13F3N2O4S — CID 95164261

IUPAC1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)23(21,22)10-3-1-9(2-4-10)12(20)18-7-5-11(19)17-6-8-18/h1-4H,5-8H2,(H,17,19)
InChIKeyXLSNUYBJYNQDSF-UHFFFAOYSA-N
MW350.32 g/mol
LogP0.94
Rot. Bonds2

About 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one

1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 95164261) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one
PubChem CID95164261
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)23(21,22)10-3-1-9(2-4-10)12(20)18-7-5-11(19)17-6-8-18/h1-4H,5-8H2,(H,17,19)
InChIKeyXLSNUYBJYNQDSF-UHFFFAOYSA-N
XLogP0.94
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 31095751
(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 136575619
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 124574517
1-(3-iodobenzoyl)-1,4-diazepan-5-one
CID 60707871
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064
2-cyclopentyl-1-[4-[4-(trifluoromethylsulfonyl)benzoyl]piperazin-1-yl]ethanone
CID 55566577
1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 62998473
1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one
CID 63211499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one (CID 95164261) is 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is XLSNUYBJYNQDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c14-13(15,16)23(21,22)10-3-1-9(2-4-10)12(20)18-7-5-11(19)17-6-8-18/h1-4H,5-8H2,(H,17,19).
What are the key properties of 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one?
1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 350.32 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95164261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).