1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one

C13H17ClN2O3S — CID 56809657

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O3S/c14-11-1-3-12(4-2-11)20(18,19)10-9-16-7-5-13(17)15-6-8-16/h1-4H,5-10H2,(H,15,17)
InChIKeyUZPGCYNCBJVBRA-UHFFFAOYSA-N
MW316.81 g/mol
LogP0.94
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one

1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one (PubChem CID 56809657) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one
PubChem CID56809657
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O3S/c14-11-1-3-12(4-2-11)20(18,19)10-9-16-7-5-13(17)15-6-8-16/h1-4H,5-10H2,(H,15,17)
InChIKeyUZPGCYNCBJVBRA-UHFFFAOYSA-N
XLogP0.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{2-[(4-chlorophenyl)sulfonyl]ethyl}-2-(phenylsulfonyl)propanamide
CID 2765489
2-[(4-chlorophenyl)sulfonyl]-N-{2-[(4-chlorophenyl)sulfonyl]ethyl}propanamide
CID 2765498
1-((4-Chlorophenyl)sulfonyl)-1,4-diazepan-5-one
CID 1535371
3-(4-chlorophenyl)sulfonyl-N-cyclopentylpropanamide
CID 2078300
N-[3-(1-azepanyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 2239481
1-[(4-chlorophenyl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 3238139
3-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 24819683
2-(4-chlorophenylsulfonyl)-N-(2-(phenylsulfonyl)ethyl)acetamide
CID 2765509
4-[2-(4-Chlorophenyl)sulfonylethyl]piperazin-2-one
CID 31372574
2-(2-chlorophenyl)sulfonyl-N-(2-oxoazepan-3-yl)acetamide
CID 45825904
1-[3-(4-Chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one
CID 56799960
2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
CID 155542507

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one (CID 56809657) is 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one is O=C1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CCN1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one?
The InChIKey is UZPGCYNCBJVBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c14-11-1-3-12(4-2-11)20(18,19)10-9-16-7-5-13(17)15-6-8-16/h1-4H,5-10H2,(H,15,17).
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one?
1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one has a molecular weight of 316.81 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56809657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).