6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide

C23H22N2O3S — CID 50814556

IUPAC6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide
SMILESCc1ccccc1CNC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C23H22N2O3S/c1-15-8-4-5-9-17(15)14-24-23(26)18-12-16(2)22-20(13-18)19-10-6-7-11-21(19)29(27,28)25(22)3/h4-13H,14H2,1-3H3,(H,24,26)
InChIKeyVTAMRCZQCDIFGF-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.04
Rot. Bonds3

About 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide

6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide (PubChem CID 50814556) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide.

Molecular Properties

Compound Name6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide
PubChem CID50814556
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide
SMILESCc1ccccc1CNC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C23H22N2O3S/c1-15-8-4-5-9-17(15)14-24-23(26)18-12-16(2)22-20(13-18)19-10-6-7-11-21(19)29(27,28)25(22)3/h4-13H,14H2,1-3H3,(H,24,26)
InChIKeyVTAMRCZQCDIFGF-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide?
The IUPAC name of 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide (CID 50814556) is 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide.
What is the SMILES notation for 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide?
The canonical SMILES for 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide is Cc1ccccc1CNC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C.
What is the InChIKey of 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide?
The InChIKey is VTAMRCZQCDIFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-15-8-4-5-9-17(15)14-24-23(26)18-12-16(2)22-20(13-18)19-10-6-7-11-21(19)29(27,28)25(22)3/h4-13H,14H2,1-3H3,(H,24,26).
What are the key properties of 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide?
6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-N-[(2-methylphenyl)methyl]-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide is sourced from PubChem (CID 50814556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).