1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone

C18H28N2O4S — CID 110810167

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)Cc2cc(C)cc(C)c2OC)CC1
InChIInChI=1S/C18H28N2O4S/c1-5-25(22,23)20-8-6-7-19(9-10-20)17(21)13-16-12-14(2)11-15(3)18(16)24-4/h11-12H,5-10,13H2,1-4H3
InChIKeyRFBKOWRGXIIJKH-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.74
Rot. Bonds5

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone (PubChem CID 110810167) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
PubChem CID110810167
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)Cc2cc(C)cc(C)c2OC)CC1
InChIInChI=1S/C18H28N2O4S/c1-5-25(22,23)20-8-6-7-19(9-10-20)17(21)13-16-12-14(2)11-15(3)18(16)24-4/h11-12H,5-10,13H2,1-4H3
InChIKeyRFBKOWRGXIIJKH-UHFFFAOYSA-N
XLogP1.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-3,5-dimethylphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110769302
4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813893
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110804747
1-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019322
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810009
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815924
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
1-[4-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817376
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 110805013
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
1-(4-acetylpiperazin-1-yl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 110769579

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone (CID 110810167) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone is CCS(=O)(=O)N1CCCN(C(=O)Cc2cc(C)cc(C)c2OC)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone?
The InChIKey is RFBKOWRGXIIJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-25(22,23)20-8-6-7-19(9-10-20)17(21)13-16-12-14(2)11-15(3)18(16)24-4/h11-12H,5-10,13H2,1-4H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone has a molecular weight of 368.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone is sourced from PubChem (CID 110810167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).