1-ethylsulfonyl-4-methyl-1,4-diazepane

C8H18N2O2S — CID 60643208

IUPAC1-ethylsulfonyl-4-methyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C8H18N2O2S/c1-3-13(11,12)10-6-4-5-9(2)7-8-10/h3-8H2,1-2H3
InChIKeyAYQVHPOMVOOUDY-UHFFFAOYSA-N
MW206.31 g/mol
LogP-0.03
Rot. Bonds2

About 1-ethylsulfonyl-4-methyl-1,4-diazepane

1-ethylsulfonyl-4-methyl-1,4-diazepane (PubChem CID 60643208) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-ethylsulfonyl-4-methyl-1,4-diazepane
PubChem CID60643208
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name1-ethylsulfonyl-4-methyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C8H18N2O2S/c1-3-13(11,12)10-6-4-5-9(2)7-8-10/h3-8H2,1-2H3
InChIKeyAYQVHPOMVOOUDY-UHFFFAOYSA-N
XLogP-0.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-ethylsulfonyl-4-methyl-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-ethylsulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of 1-ethylsulfonyl-4-methyl-1,4-diazepane (CID 60643208) is 1-ethylsulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-ethylsulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-ethylsulfonyl-4-methyl-1,4-diazepane is CCS(=O)(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-methyl-1,4-diazepane?
The InChIKey is AYQVHPOMVOOUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-3-13(11,12)10-6-4-5-9(2)7-8-10/h3-8H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-methyl-1,4-diazepane?
1-ethylsulfonyl-4-methyl-1,4-diazepane has a molecular weight of 206.31 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 60643208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).