2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

C22H20N2O4S — CID 2137639

IUPAC2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-9-17(10-8-16)15-23-20-5-3-4-6-21(20)29(26,27)24(22(23)25)18-11-13-19(28-2)14-12-18/h3-14H,15H2,1-2H3
InChIKeyIEOQRDDXCSTKMM-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.34
Rot. Bonds4

About 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 2137639) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID2137639
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-9-17(10-8-16)15-23-20-5-3-4-6-21(20)29(26,27)24(22(23)25)18-11-13-19(28-2)14-12-18/h3-14H,15H2,1-2H3
InChIKeyIEOQRDDXCSTKMM-UHFFFAOYSA-N
XLogP4.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 2137639) is 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is IEOQRDDXCSTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-16-7-9-17(10-8-16)15-23-20-5-3-4-6-21(20)29(26,27)24(22(23)25)18-11-13-19(28-2)14-12-18/h3-14H,15H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 408.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 2137639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).