N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C20H22N4O6S2 — CID 4844640

IUPACN-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1S(N)(=O)=O
InChIInChI=1S/C20H22N4O6S2/c1-30-16-9-7-14(12-18(16)31(21,26)27)22-20(25)13-6-8-15-17(11-13)32(28,29)23-19-5-3-2-4-10-24(15)19/h6-9,11-12H,2-5,10H2,1H3,(H,22,25)(H2,21,26,27)
InChIKeyWXBZOAACFOJURY-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.08
Rot. Bonds4

About N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 4844640) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID4844640
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC NameN-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1S(N)(=O)=O
InChIInChI=1S/C20H22N4O6S2/c1-30-16-9-7-14(12-18(16)31(21,26)27)22-20(25)13-6-8-15-17(11-13)32(28,29)23-19-5-3-2-4-10-24(15)19/h6-9,11-12H,2-5,10H2,1H3,(H,22,25)(H2,21,26,27)
InChIKeyWXBZOAACFOJURY-UHFFFAOYSA-N
XLogP2.08
TPSA148.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8714125
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 18777752
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24525567
N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24980963
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
N-(3,4-dichlorophenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36859467
N-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40790971
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
N-(4-methoxy-3-sulfamoylphenyl)pyridazine-4-carboxamide
CID 115742535
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686
3-amino-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 119677462

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 4844640) is N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1S(N)(=O)=O.
What is the InChIKey of N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is WXBZOAACFOJURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-30-16-9-7-14(12-18(16)31(21,26)27)22-20(25)13-6-8-15-17(11-13)32(28,29)23-19-5-3-2-4-10-24(15)19/h6-9,11-12H,2-5,10H2,1H3,(H,22,25)(H2,21,26,27).
What are the key properties of N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 4844640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).