4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide

C16H23NO2S — CID 66232868

IUPAC4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
SMILESCC1CCS(=O)(=O)C2CC(c3ccccc3)CCC2N1
InChIInChI=1S/C16H23NO2S/c1-12-9-10-20(18,19)16-11-14(7-8-15(16)17-12)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3
InChIKeyQXPUULDUCWNJCA-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.49
Rot. Bonds1

About 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide

4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide (PubChem CID 66232868) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
PubChem CID66232868
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
SMILESCC1CCS(=O)(=O)C2CC(c3ccccc3)CCC2N1
InChIInChI=1S/C16H23NO2S/c1-12-9-10-20(18,19)16-11-14(7-8-15(16)17-12)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3
InChIKeyQXPUULDUCWNJCA-UHFFFAOYSA-N
XLogP2.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide 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 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
The IUPAC name of 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide (CID 66232868) is 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide.
What is the SMILES notation for 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
The canonical SMILES for 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide is CC1CCS(=O)(=O)C2CC(c3ccccc3)CCC2N1.
What is the InChIKey of 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
The InChIKey is QXPUULDUCWNJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-9-10-20(18,19)16-11-14(7-8-15(16)17-12)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3.
What are the key properties of 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide?
4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide has a molecular weight of 293.43 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide is sourced from PubChem (CID 66232868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).