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

C21H24N2O4S — CID 154854254

IUPAC2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c(N2C(=O)N(CC3CCCOC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-15-9-10-16(2)19(12-15)23-21(24)22(13-17-6-5-11-27-14-17)18-7-3-4-8-20(18)28(23,25)26/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3
InChIKeySIDWFVKICSEISU-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.87
Rot. Bonds3

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

2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154854254) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154854254
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c(N2C(=O)N(CC3CCCOC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-15-9-10-16(2)19(12-15)23-21(24)22(13-17-6-5-11-27-14-17)18-7-3-4-8-20(18)28(23,25)26/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3
InChIKeySIDWFVKICSEISU-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-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

2-(5-chloro-2-methylphenyl)-4-(cyclopentylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 155977370
2-(2,5-dimethylphenyl)-1,1-dioxo-4-pentyl-1λ6,2,4-benzothiadiazin-3-one
CID 155977371
4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854395
4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-(2,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 16801142
4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721890
2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854488
3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287044
4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 155941476
2-(2-methylphenyl)-3-(oxan-3-ylmethyl)imidazolidin-4-one
CID 83248824
2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588609
2-(4-methylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151531
2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16876023

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154854254) is 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc(C)c(N2C(=O)N(CC3CCCOC3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SIDWFVKICSEISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15-9-10-16(2)19(12-15)23-21(24)22(13-17-6-5-11-27-14-17)18-7-3-4-8-20(18)28(23,25)26/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(2,5-dimethylphenyl)-4-(oxan-3-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-(2,5-dimethylphenyl)-4-(oxan-3-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154854254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).