1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one

C17H26N2O4S — CID 110810028

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-2-24(21,22)19-12-7-11-18(13-14-19)17(20)10-6-15-23-16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyJWKMFGYMHRQVAS-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.73
Rot. Bonds7

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one (PubChem CID 110810028) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
PubChem CID110810028
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-2-24(21,22)19-12-7-11-18(13-14-19)17(20)10-6-15-23-16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyJWKMFGYMHRQVAS-UHFFFAOYSA-N
XLogP1.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 110798776
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
4-(3-phenoxypropanoyl)piperazine-1-sulfonamide
CID 61129937
1-(4-butylsulfonylpiperazin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 108568996
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one (CID 110810028) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one is CCS(=O)(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one?
The InChIKey is JWKMFGYMHRQVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-2-24(21,22)19-12-7-11-18(13-14-19)17(20)10-6-15-23-16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one is sourced from PubChem (CID 110810028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).