1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one

C14H18N2O4S — CID 62045405

IUPAC1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CCN1
InChIInChI=1S/C14H18N2O4S/c17-13-6-9-16(10-8-15-13)14(18)7-11-21(19,20)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
InChIKeyCGMDMGHOEIGZAJ-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.20
Rot. Bonds4

About 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one

1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one (PubChem CID 62045405) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
PubChem CID62045405
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CCN1
InChIInChI=1S/C14H18N2O4S/c17-13-6-9-16(10-8-15-13)14(18)7-11-21(19,20)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
InChIKeyCGMDMGHOEIGZAJ-UHFFFAOYSA-N
XLogP0.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
1-[2-(4-phenylphenyl)acetyl]-1,4-diazepan-5-one
CID 71943621
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
CID 138668425
1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
CID 55154739
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
CID 110201364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one (CID 62045405) is 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CCN1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is CGMDMGHOEIGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-13-6-9-16(10-8-15-13)14(18)7-11-21(19,20)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17).
What are the key properties of 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one?
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 310.37 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).