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

C19H30N2O3S — CID 110810321

IUPAC1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H30N2O3S/c1-4-5-13-25(23,24)21-10-6-9-20(11-12-21)19(22)15-18-8-7-16(2)17(3)14-18/h7-8,14H,4-6,9-13,15H2,1-3H3
InChIKeyQZGAHGMWTBPVHI-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.51
Rot. Bonds6

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

1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone (PubChem CID 110810321) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
PubChem CID110810321
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C19H30N2O3S/c1-4-5-13-25(23,24)21-10-6-9-20(11-12-21)19(22)15-18-8-7-16(2)17(3)14-18/h7-8,14H,4-6,9-13,15H2,1-3H3
InChIKeyQZGAHGMWTBPVHI-UHFFFAOYSA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 110799507
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 110805013
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110799511
1-(4-butylsulfonylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110805029

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone (CID 110810321) is 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone is CCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is QZGAHGMWTBPVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-4-5-13-25(23,24)21-10-6-9-20(11-12-21)19(22)15-18-8-7-16(2)17(3)14-18/h7-8,14H,4-6,9-13,15H2,1-3H3.
What are the key properties of 1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone?
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 366.53 g/mol, XLogP of 2.51, 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-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 110810321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).