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

C17H19N5O11S2 — CID 59748926

IUPAC[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(COc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)CN2
InChIInChI=1S/C17H19N5O11S2/c1-11-2-15-17(6-16(11)34(18,27)28)35(29,30)20(9-19-15)10-31-14-4-12(7-32-21(23)24)3-13(5-14)8-33-22(25)26/h2-6,19H,7-10H2,1H3,(H2,18,27,28)
InChIKeyIROGYSHDNUWUDV-UHFFFAOYSA-N
MW533.50 g/mol
LogP0.47
Rot. Bonds10

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

[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate (PubChem CID 59748926) has the molecular formula C17H19N5O11S2 and a molecular weight of 533.50 g/mol. Its IUPAC name is [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate
PubChem CID59748926
Molecular FormulaC17H19N5O11S2
Molecular Weight533.50 g/mol
Exact Mass533.05
IUPAC Name[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(COc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)CN2
InChIInChI=1S/C17H19N5O11S2/c1-11-2-15-17(6-16(11)34(18,27)28)35(29,30)20(9-19-15)10-31-14-4-12(7-32-21(23)24)3-13(5-14)8-33-22(25)26/h2-6,19H,7-10H2,1H3,(H2,18,27,28)
InChIKeyIROGYSHDNUWUDV-UHFFFAOYSA-N
XLogP0.47
TPSA223.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The IUPAC name of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate (CID 59748926) is [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate.
What is the SMILES notation for [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The canonical SMILES for [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(COc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)CN2.
What is the InChIKey of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The InChIKey is IROGYSHDNUWUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O11S2/c1-11-2-15-17(6-16(11)34(18,27)28)35(29,30)20(9-19-15)10-31-14-4-12(7-32-21(23)24)3-13(5-14)8-33-22(25)26/h2-6,19H,7-10H2,1H3,(H2,18,27,28).
What are the key properties of [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate?
[3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate has a molecular weight of 533.50 g/mol, XLogP of 0.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methoxy]-5-(nitrooxymethyl)phenyl]methyl nitrate is sourced from PubChem (CID 59748926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).