2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide

C19H26N2O5S2 — CID 69006013

IUPAC2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide
SMILESCN1S(=O)(=O)CC(c2ccc(C(N)=O)c(C3=CCC(C)(C)CC3)c2)CS1(=O)=O
InChIInChI=1S/C19H26N2O5S2/c1-19(2)8-6-13(7-9-19)17-10-14(4-5-16(17)18(20)22)15-11-27(23,24)21(3)28(25,26)12-15/h4-6,10,15H,7-9,11-12H2,1-3H3,(H2,20,22)
InChIKeyRMDBTLGUAUVBPT-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.07
Rot. Bonds3

About 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide

2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide (PubChem CID 69006013) has the molecular formula C19H26N2O5S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide
PubChem CID69006013
Molecular FormulaC19H26N2O5S2
Molecular Weight426.56 g/mol
Exact Mass426.13
IUPAC Name2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide
SMILESCN1S(=O)(=O)CC(c2ccc(C(N)=O)c(C3=CCC(C)(C)CC3)c2)CS1(=O)=O
InChIInChI=1S/C19H26N2O5S2/c1-19(2)8-6-13(7-9-19)17-10-14(4-5-16(17)18(20)22)15-11-27(23,24)21(3)28(25,26)12-15/h4-6,10,15H,7-9,11-12H2,1-3H3,(H2,20,22)
InChIKeyRMDBTLGUAUVBPT-UHFFFAOYSA-N
XLogP2.07
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide 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 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide?
The IUPAC name of 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide (CID 69006013) is 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide.
What is the SMILES notation for 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide?
The canonical SMILES for 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide is CN1S(=O)(=O)CC(c2ccc(C(N)=O)c(C3=CCC(C)(C)CC3)c2)CS1(=O)=O.
What is the InChIKey of 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide?
The InChIKey is RMDBTLGUAUVBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S2/c1-19(2)8-6-13(7-9-19)17-10-14(4-5-16(17)18(20)22)15-11-27(23,24)21(3)28(25,26)12-15/h4-6,10,15H,7-9,11-12H2,1-3H3,(H2,20,22).
What are the key properties of 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide?
2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide has a molecular weight of 426.56 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)benzamide is sourced from PubChem (CID 69006013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).