N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide

C17H17N3O5S2 — CID 46346276

IUPACN-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc1C
InChIInChI=1S/C17H17N3O5S2/c1-11-3-4-13(7-12(11)2)20-17(21)9-26(22,23)14-5-6-15-16(8-14)27(24,25)19-10-18-15/h3-8,10H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKQOATWHXUNAEJU-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.86
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide

N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide (PubChem CID 46346276) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide
PubChem CID46346276
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC NameN-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc1C
InChIInChI=1S/C17H17N3O5S2/c1-11-3-4-13(7-12(11)2)20-17(21)9-26(22,23)14-5-6-15-16(8-14)27(24,25)19-10-18-15/h3-8,10H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKQOATWHXUNAEJU-UHFFFAOYSA-N
XLogP1.86
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide with MolForge

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Related Compounds

2-(1H-benzimidazol-2-ylsulfonyl)-N-(3,4-dimethylphenyl)acetamide
CID 23771917
N-(3,4-dimethylphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfonyl]acetamide
CID 23969973
N-(3,4-dimethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282133
N-(3,4-dimethylphenyl)-2-(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)acetamide
CID 22588805
N-(4-bromo-3-methylphenyl)-2-naphthalen-2-ylsulfonylacetamide
CID 3404538
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 50784533
2-(3,4-dimethylphenyl)sulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 126817804
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
2-(3,4-dimethylphenyl)sulfonyl-N-propylacetamide
CID 47218356
N-(3,4-dimethylphenyl)-2-pyridin-4-ylacetamide
CID 110697303
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylacetamide
CID 2966880
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)acetamide
CID 22583020

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide (CID 46346276) is N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide is Cc1ccc(NC(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide?
The InChIKey is KQOATWHXUNAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-11-3-4-13(7-12(11)2)20-17(21)9-26(22,23)14-5-6-15-16(8-14)27(24,25)19-10-18-15/h3-8,10H,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide?
N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)sulfonyl]acetamide is sourced from PubChem (CID 46346276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).