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

C26H25ClN2O3S — CID 28592416

IUPAC6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O
InChIInChI=1S/C26H25ClN2O3S/c1-16(2)20-12-8-9-17(3)24(20)28-26(30)25-23(18-10-6-5-7-11-18)21-15-19(27)13-14-22(21)29(4)33(25,31)32/h5-16H,1-4H3,(H,28,30)
InChIKeyJIFRCTVEZOABGC-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.95
Rot. Bonds4

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

6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592416) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592416
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC Name6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCc1cccc(C(C)C)c1NC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O
InChIInChI=1S/C26H25ClN2O3S/c1-16(2)20-12-8-9-17(3)24(20)28-26(30)25-23(18-10-6-5-7-11-18)21-15-19(27)13-14-22(21)29(4)33(25,31)32/h5-16H,1-4H3,(H,28,30)
InChIKeyJIFRCTVEZOABGC-UHFFFAOYSA-N
XLogP5.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504
6-chloro-N-(2,3-dimethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592388
6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592417
6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 43883014
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
(6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592340
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592851
6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592539
6-chloro-1-ethyl-2,2-dioxo-4-phenyl-N-[(2R)-2-phenylpropyl]-2λ6,1-benzothiazine-3-carboxamide
CID 125064766
N-(2-methyl-6-propan-2-ylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 51261863
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592416) is 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is Cc1cccc(C(C)C)c1NC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O.
What is the InChIKey of 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is JIFRCTVEZOABGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-16(2)20-12-8-9-17(3)24(20)28-26(30)25-23(18-10-6-5-7-11-18)21-15-19(27)13-14-22(21)29(4)33(25,31)32/h5-16H,1-4H3,(H,28,30).
What are the key properties of 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).