1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone

C18H28N2O4S — CID 110359182

IUPAC1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H28N2O4S/c1-3-4-14-25(22,23)20-11-5-10-19(12-13-20)18(21)15-16-6-8-17(24-2)9-7-16/h6-9H,3-5,10-15H2,1-2H3
InChIKeyJABTTZMDLFZPEA-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.90
Rot. Bonds7

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

1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone (PubChem CID 110359182) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
PubChem CID110359182
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H28N2O4S/c1-3-4-14-25(22,23)20-11-5-10-19(12-13-20)18(21)15-16-6-8-17(24-2)9-7-16/h6-9H,3-5,10-15H2,1-2H3
InChIKeyJABTTZMDLFZPEA-UHFFFAOYSA-N
XLogP1.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110346697
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 110799507
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
2-(4-methoxyphenoxy)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 1151700
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 110805013
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one
CID 110797381

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone (CID 110359182) is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone is CCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone?
The InChIKey is JABTTZMDLFZPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-3-4-14-25(22,23)20-11-5-10-19(12-13-20)18(21)15-16-6-8-17(24-2)9-7-16/h6-9H,3-5,10-15H2,1-2H3.
What are the key properties of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone?
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone has a molecular weight of 368.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 110359182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).