1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone

C16H24N2O4S — CID 110799563

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)Cc2cccc(OC)c2)CC1
InChIInChI=1S/C16H24N2O4S/c1-3-23(20,21)18-9-5-8-17(10-11-18)16(19)13-14-6-4-7-15(12-14)22-2/h4,6-7,12H,3,5,8-11,13H2,1-2H3
InChIKeyDMMNELKIALDJTG-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.12
Rot. Bonds5

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone (PubChem CID 110799563) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
PubChem CID110799563
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)Cc2cccc(OC)c2)CC1
InChIInChI=1S/C16H24N2O4S/c1-3-23(20,21)18-9-5-8-17(10-11-18)16(19)13-14-6-4-7-15(12-14)22-2/h4,6-7,12H,3,5,8-11,13H2,1-2H3
InChIKeyDMMNELKIALDJTG-UHFFFAOYSA-N
XLogP1.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
2-(3-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 78568583
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone (CID 110799563) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone is CCS(=O)(=O)N1CCCN(C(=O)Cc2cccc(OC)c2)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone?
The InChIKey is DMMNELKIALDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-3-23(20,21)18-9-5-8-17(10-11-18)16(19)13-14-6-4-7-15(12-14)22-2/h4,6-7,12H,3,5,8-11,13H2,1-2H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone has a molecular weight of 340.44 g/mol, XLogP of 1.12, 5 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)-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 110799563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).