N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide

C25H26N2O3S — CID 17200846

IUPACN-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1C
InChIInChI=1S/C25H26N2O3S/c1-16(2)19-10-12-23-22(14-19)21-7-5-6-8-24(21)31(29,30)27(23)15-25(28)26-20-11-9-17(3)18(4)13-20/h5-14,16H,15H2,1-4H3,(H,26,28)
InChIKeyDRBKVEUOVLSDSK-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.24
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide

N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 17200846) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID17200846
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1C
InChIInChI=1S/C25H26N2O3S/c1-16(2)19-10-12-23-22(14-19)21-7-5-6-8-24(21)31(29,30)27(23)15-25(28)26-20-11-9-17(3)18(4)13-20/h5-14,16H,15H2,1-4H3,(H,26,28)
InChIKeyDRBKVEUOVLSDSK-UHFFFAOYSA-N
XLogP5.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200882
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-(3-methoxyphenyl)acetamide
CID 17200869
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 17200822
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 94079547
N-cycloheptyl-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200810
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
N-(3,4-dimethylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814649
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
CID 17200814
N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591979
N-(4-chloro-2-methylphenyl)-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591715

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 17200846) is N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide is Cc1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is DRBKVEUOVLSDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16(2)19-10-12-23-22(14-19)21-7-5-6-8-24(21)31(29,30)27(23)15-25(28)26-20-11-9-17(3)18(4)13-20/h5-14,16H,15H2,1-4H3,(H,26,28).
What are the key properties of N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 434.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 17200846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).