[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate

C17H19N5O10S2 — CID 59748914

About [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate

[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate (PubChem CID 59748914) has the molecular formula C17H19N5O10S2 and a molecular weight of 517.50 g/mol. Its IUPAC name is [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate
• PubChem CID: 59748914
• Molecular Formula: C17H19N5O10S2
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.06
• IUPAC Name: [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate
• SMILES: Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)N2
• InChI: InChI=1S/C17H19N5O10S2/c1-10-2-14-16(7-15(10)33(18,27)28)34(29,30)20-17(19-14)6-11-3-12(8-31-21(23)24)5-13(4-11)9-32-22(25)26/h2-5,7,17,19-20H,6,8-9H2,1H3,(H2,18,27,28)
• InChIKey: VPJBVESEVXLSST-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 223.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?

The IUPAC name of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate (CID 59748914) is [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate.

What is the SMILES notation for [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?

The canonical SMILES for [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)N2.

What is the InChIKey of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?

The InChIKey is VPJBVESEVXLSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O10S2/c1-10-2-14-16(7-15(10)33(18,27)28)34(29,30)20-17(19-14)6-11-3-12(8-31-21(23)24)5-13(4-11)9-32-22(25)26/h2-5,7,17,19-20H,6,8-9H2,1H3,(H2,18,27,28).

What are the key properties of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?

[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate has a molecular weight of 517.50 g/mol, XLogP of 0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-5-(nitrooxymethyl)phenyl]methyl nitrate is sourced from PubChem (CID 59748914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).