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

C17H26N2O3S — CID 110810141

IUPAC2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H26N2O3S/c1-4-23(21,22)19-9-5-8-18(10-11-19)17(20)13-16-7-6-14(2)15(3)12-16/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyUEDDDMJWAMZGIP-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.73
Rot. Bonds4

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

2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 110810141) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID110810141
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H26N2O3S/c1-4-23(21,22)19-9-5-8-18(10-11-19)17(20)13-16-7-6-14(2)15(3)12-16/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyUEDDDMJWAMZGIP-UHFFFAOYSA-N
XLogP1.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone
CID 110804732
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 110810141) is 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone is CCS(=O)(=O)N1CCCN(C(=O)Cc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is UEDDDMJWAMZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-23(21,22)19-9-5-8-18(10-11-19)17(20)13-16-7-6-14(2)15(3)12-16/h6-7,12H,4-5,8-11,13H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 338.47 g/mol, XLogP of 1.73, 4 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-ethylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 110810141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).