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

C13H18N6O13S2 — CID 59748955

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

[2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (PubChem CID 59748955) has the molecular formula C13H18N6O13S2 and a molecular weight of 530.45 g/mol. Its IUPAC name is [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.

Molecular Properties

• Compound Name: [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
• PubChem CID: 59748955
• Molecular Formula: C13H18N6O13S2
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.04
• IUPAC Name: [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
• SMILES: Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])CN2
• InChI: InChI=1S/C13H18N6O13S2/c1-9-2-10-12(3-11(9)33(14,26)27)34(28,29)16(8-15-10)4-13(5-30-17(20)21,6-31-18(22)23)7-32-19(24)25/h2-3,15H,4-8H2,1H3,(H2,14,26,27)
• InChIKey: QTCBAXRCWMNQOS-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 266.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?

The IUPAC name of [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (CID 59748955) is [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.

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

The canonical SMILES for [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])CN2.

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

The InChIKey is QTCBAXRCWMNQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O13S2/c1-9-2-10-12(3-11(9)33(14,26)27)34(28,29)16(8-15-10)4-13(5-30-17(20)21,6-31-18(22)23)7-32-19(24)25/h2-3,15H,4-8H2,1H3,(H2,14,26,27).

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

[2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate has a molecular weight of 530.45 g/mol, XLogP of -1.37, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is sourced from PubChem (CID 59748955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).