2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H24N2O4S — CID 154854256

IUPAC2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(C)cc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-15-11-16(2)13-18(12-15)23-21(24)22(14-17-7-9-27-10-8-17)19-5-3-4-6-20(19)28(23,25)26/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyMOXSPEWRNITMFC-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.87
Rot. Bonds3

About 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154854256) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154854256
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(C)cc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-15-11-16(2)13-18(12-15)23-21(24)22(14-17-7-9-27-10-8-17)19-5-3-4-6-20(19)28(23,25)26/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyMOXSPEWRNITMFC-UHFFFAOYSA-N
XLogP3.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one 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-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154854256) is 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1cc(C)cc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MOXSPEWRNITMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15-11-16(2)13-18(12-15)23-21(24)22(14-17-7-9-27-10-8-17)19-5-3-4-6-20(19)28(23,25)26/h3-6,11-13,17H,7-10,14H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154854256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).