1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one

C17H26N2O4S — CID 110799357

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1
InChIInChI=1S/C17H26N2O4S/c1-3-24(21,22)19-11-5-10-18(12-13-19)17(20)9-8-15-6-4-7-16(14-15)23-2/h4,6-7,14H,3,5,8-13H2,1-2H3
InChIKeyVHMZRVITOPSUCP-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.51
Rot. Bonds6

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 110799357) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
PubChem CID110799357
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1
InChIInChI=1S/C17H26N2O4S/c1-3-24(21,22)19-11-5-10-18(12-13-19)17(20)9-8-15-6-4-7-16(14-15)23-2/h4,6-7,14H,3,5,8-13H2,1-2H3
InChIKeyVHMZRVITOPSUCP-UHFFFAOYSA-N
XLogP1.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one 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

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
4-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32505027
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110799511
3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one (CID 110799357) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one is CCS(=O)(=O)N1CCCN(C(=O)CCc2cccc(OC)c2)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is VHMZRVITOPSUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-3-24(21,22)19-11-5-10-18(12-13-19)17(20)9-8-15-6-4-7-16(14-15)23-2/h4,6-7,14H,3,5,8-13H2,1-2H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.51, 6 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)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110799357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).