1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone

C18H28N2O3S — CID 110799532

IUPAC1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C18H28N2O3S/c1-3-4-13-24(22,23)20-10-6-9-19(11-12-20)18(21)15-17-8-5-7-16(2)14-17/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3
InChIKeyZQDMXNXBDCJQCX-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.20
Rot. Bonds6

About 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone

1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone (PubChem CID 110799532) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
PubChem CID110799532
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)Cc2cccc(C)c2)CC1
InChIInChI=1S/C18H28N2O3S/c1-3-4-13-24(22,23)20-10-6-9-19(11-12-20)18(21)15-17-8-5-7-16(2)14-17/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3
InChIKeyZQDMXNXBDCJQCX-UHFFFAOYSA-N
XLogP2.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110799511
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
1-butylsulfonyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110819058
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 110805013
2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone (CID 110799532) is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone is CCCCS(=O)(=O)N1CCCN(C(=O)Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone?
The InChIKey is ZQDMXNXBDCJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-4-13-24(22,23)20-10-6-9-19(11-12-20)18(21)15-17-8-5-7-16(2)14-17/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3.
What are the key properties of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone?
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone has a molecular weight of 352.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 110799532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).