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

C18H28N2O3S — CID 110810266

IUPAC2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-12-24(22,23)20-9-5-8-19(10-11-20)18(21)14-17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyXUSKGBLSPQTWDW-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.12
Rot. Bonds5

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

2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 110810266) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID110810266
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-12-24(22,23)20-9-5-8-19(10-11-20)18(21)14-17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyXUSKGBLSPQTWDW-UHFFFAOYSA-N
XLogP2.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.12
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
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
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-(3-methylphenyl)ethanone
CID 110799532
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799671
1-(4-propylsulfonylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110804913
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110804918
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 110810266) is 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone is CCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is XUSKGBLSPQTWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-12-24(22,23)20-9-5-8-19(10-11-20)18(21)14-17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 352.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 110810266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).