1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone

C14H19ClN2O3S — CID 156907199

IUPAC1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H19ClN2O3S/c15-11-14(18)16-7-4-8-17(10-9-16)21(19,20)12-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyDEPIHNLTFXPDAF-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.29
Rot. Bonds4

About 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone

1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone (PubChem CID 156907199) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
PubChem CID156907199
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H19ClN2O3S/c15-11-14(18)16-7-4-8-17(10-9-16)21(19,20)12-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyDEPIHNLTFXPDAF-UHFFFAOYSA-N
XLogP1.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 110810521
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone
CID 42887549
1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
CID 140984161
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone?
The IUPAC name of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone (CID 156907199) is 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone.
What is the SMILES notation for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone?
The canonical SMILES for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone is O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone?
The InChIKey is DEPIHNLTFXPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-11-14(18)16-7-4-8-17(10-9-16)21(19,20)12-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2.
What are the key properties of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone?
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone has a molecular weight of 330.84 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone is sourced from PubChem (CID 156907199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).