6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

C24H21ClN2O3S — CID 28592389

IUPAC6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C24H21ClN2O3S/c1-3-16-9-12-19(13-10-16)26-24(28)23-22(17-7-5-4-6-8-17)20-15-18(25)11-14-21(20)27(2)31(23,29)30/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyAZBDSDGSVXMMKR-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.08
Rot. Bonds4

About 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592389) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592389
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C24H21ClN2O3S/c1-3-16-9-12-19(13-10-16)26-24(28)23-22(17-7-5-4-6-8-17)20-15-18(25)11-14-21(20)27(2)31(23,29)30/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyAZBDSDGSVXMMKR-UHFFFAOYSA-N
XLogP5.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamidophenyl)-6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592421
6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592417
6-chloro-N-(2,3-dimethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592388
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592413
6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 43883014
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592416
(6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592340
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580
6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592389) is 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is CCc1ccc(NC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(C)S2(=O)=O)cc1.
What is the InChIKey of 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is AZBDSDGSVXMMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-3-16-9-12-19(13-10-16)26-24(28)23-22(17-7-5-4-6-8-17)20-15-18(25)11-14-21(20)27(2)31(23,29)30/h4-15H,3H2,1-2H3,(H,26,28).
What are the key properties of 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).