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

C21H23ClN2O3S — CID 28592413

IUPAC6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCC(C)CCNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O
InChIInChI=1S/C21H23ClN2O3S/c1-14(2)11-12-23-21(25)20-19(15-7-5-4-6-8-15)17-13-16(22)9-10-18(17)24(3)28(20,26)27/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)
InChIKeyJYADSLQIJCSIPD-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.04
Rot. Bonds5

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

6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592413) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592413
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCC(C)CCNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O
InChIInChI=1S/C21H23ClN2O3S/c1-14(2)11-12-23-21(25)20-19(15-7-5-4-6-8-15)17-13-16(22)9-10-18(17)24(3)28(20,26)27/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)
InChIKeyJYADSLQIJCSIPD-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389
6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592417
6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592416
N-(3-acetamidophenyl)-6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592421
6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 43883014
6-chloro-N-(2,3-dimethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592388
6-chloro-1-ethyl-2,2-dioxo-4-phenyl-N-[(2R)-2-phenylpropyl]-2λ6,1-benzothiazine-3-carboxamide
CID 125064766
(6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592340
6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592413) is 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is CC(C)CCNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O.
What is the InChIKey of 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is JYADSLQIJCSIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-14(2)11-12-23-21(25)20-19(15-7-5-4-6-8-15)17-13-16(22)9-10-18(17)24(3)28(20,26)27/h4-10,13-14H,11-12H2,1-3H3,(H,23,25).
What are the key properties of 6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 4.04, 5 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-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).