(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone

C16H24N2O5S — CID 110810052

IUPAC(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C16H24N2O5S/c1-4-24(20,21)18-9-5-8-17(10-11-18)16(19)14-12-13(22-2)6-7-15(14)23-3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyNRVNQXQDFXDMOA-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.20
Rot. Bonds5

About (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone

(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110810052) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110810052
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C16H24N2O5S/c1-4-24(20,21)18-9-5-8-17(10-11-18)16(19)14-12-13(22-2)6-7-15(14)23-3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyNRVNQXQDFXDMOA-UHFFFAOYSA-N
XLogP1.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone 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

(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810213
4-(2,5-dimethoxybenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813383
cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480
2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17471888
4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810350
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110810052) is (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2cc(OC)ccc2OC)CC1.
What is the InChIKey of (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NRVNQXQDFXDMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-24(20,21)18-9-5-8-17(10-11-18)16(19)14-12-13(22-2)6-7-15(14)23-3/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 356.44 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110810052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).