2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C17H26N2O4S — CID 110810009

IUPAC2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1cc(C)cc(C)c1CC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H26N2O4S/c1-13-10-14(2)15(16(11-13)23-3)12-17(20)18-6-5-7-19(9-8-18)24(4,21)22/h10-11H,5-9,12H2,1-4H3
InChIKeyGLMCRZIAIVHDSC-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.35
Rot. Bonds4

About 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 110810009) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID110810009
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1cc(C)cc(C)c1CC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H26N2O4S/c1-13-10-14(2)15(16(11-13)23-3)12-17(20)18-6-5-7-19(9-8-18)24(4,21)22/h10-11H,5-9,12H2,1-4H3
InChIKeyGLMCRZIAIVHDSC-UHFFFAOYSA-N
XLogP1.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-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-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804625
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816968
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110771686
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110801925
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810001
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110804747
1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796584
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809887
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110809409

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 110810009) is 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is COc1cc(C)cc(C)c1CC(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is GLMCRZIAIVHDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-13-10-14(2)15(16(11-13)23-3)12-17(20)18-6-5-7-19(9-8-18)24(4,21)22/h10-11H,5-9,12H2,1-4H3.
What are the key properties of 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 354.47 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 110810009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).