1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane

C17H26N2O3S — CID 134161023

IUPAC1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(CCc1ccccc1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C17H26N2O3S/c20-23(21,14-8-16-5-2-1-3-6-16)19-10-4-9-18(11-12-19)17-7-13-22-15-17/h1-3,5-6,17H,4,7-15H2
InChIKeyAXCAJMCZAQVCTP-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.36
Rot. Bonds5

About 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane

1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane (PubChem CID 134161023) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane
PubChem CID134161023
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(CCc1ccccc1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C17H26N2O3S/c20-23(21,14-8-16-5-2-1-3-6-16)19-10-4-9-18(11-12-19)17-7-13-22-15-17/h1-3,5-6,17H,4,7-15H2
InChIKeyAXCAJMCZAQVCTP-UHFFFAOYSA-N
XLogP1.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane (CID 134161023) is 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane is O=S(=O)(CCc1ccccc1)N1CCCN(C2CCOC2)CC1.
What is the InChIKey of 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane?
The InChIKey is AXCAJMCZAQVCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c20-23(21,14-8-16-5-2-1-3-6-16)19-10-4-9-18(11-12-19)17-7-13-22-15-17/h1-3,5-6,17H,4,7-15H2.
What are the key properties of 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane?
1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane has a molecular weight of 338.47 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 134161023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).