methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate

C12H16N2O5S — CID 23046735

IUPACmethyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)OC)c1)OCCCN2
InChIInChI=1S/C12H16N2O5S/c1-13-20(16,17)8-6-9(12(15)18-2)11-10(7-8)14-4-3-5-19-11/h6-7,13-14H,3-5H2,1-2H3
InChIKeyVAMMSNYNMUIOSY-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.58
Rot. Bonds3

About methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate

methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate (PubChem CID 23046735) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate
PubChem CID23046735
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)OC)c1)OCCCN2
InChIInChI=1S/C12H16N2O5S/c1-13-20(16,17)8-6-9(12(15)18-2)11-10(7-8)14-4-3-5-19-11/h6-7,13-14H,3-5H2,1-2H3
InChIKeyVAMMSNYNMUIOSY-UHFFFAOYSA-N
XLogP0.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate 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 methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate?
The IUPAC name of methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate (CID 23046735) is methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate.
What is the SMILES notation for methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate?
The canonical SMILES for methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate is CNS(=O)(=O)c1cc2c(c(C(=O)OC)c1)OCCCN2.
What is the InChIKey of methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate?
The InChIKey is VAMMSNYNMUIOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-13-20(16,17)8-6-9(12(15)18-2)11-10(7-8)14-4-3-5-19-11/h6-7,13-14H,3-5H2,1-2H3.
What are the key properties of methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate?
methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate is sourced from PubChem (CID 23046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).