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

C15H15N5O8S2 — CID 91056317

IUPAC[3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate
SMILESNS(=O)(=O)c1ccc2c(c1)SNC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)N2
InChIInChI=1S/C15H15N5O8S2/c16-30(25,26)12-1-2-13-14(6-12)29-18-15(17-13)11-4-9(7-27-19(21)22)3-10(5-11)8-28-20(23)24/h1-6,15,17-18H,7-8H2,(H2,16,25,26)
InChIKeyHOWLECSPRLEEFS-UHFFFAOYSA-N
MW457.45 g/mol
LogP1.47
Rot. Bonds8

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

[3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate (PubChem CID 91056317) has the molecular formula C15H15N5O8S2 and a molecular weight of 457.45 g/mol. Its IUPAC name is [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate
PubChem CID91056317
Molecular FormulaC15H15N5O8S2
Molecular Weight457.45 g/mol
Exact Mass457.04
IUPAC Name[3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate
SMILESNS(=O)(=O)c1ccc2c(c1)SNC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)N2
InChIInChI=1S/C15H15N5O8S2/c16-30(25,26)12-1-2-13-14(6-12)29-18-15(17-13)11-4-9(7-27-19(21)22)3-10(5-11)8-28-20(23)24/h1-6,15,17-18H,7-8H2,(H2,16,25,26)
InChIKeyHOWLECSPRLEEFS-UHFFFAOYSA-N
XLogP1.47
TPSA188.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate?
The IUPAC name of [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate (CID 91056317) is [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate.
What is the SMILES notation for [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate?
The canonical SMILES for [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate is NS(=O)(=O)c1ccc2c(c1)SNC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)N2.
What is the InChIKey of [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate?
The InChIKey is HOWLECSPRLEEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O8S2/c16-30(25,26)12-1-2-13-14(6-12)29-18-15(17-13)11-4-9(7-27-19(21)22)3-10(5-11)8-28-20(23)24/h1-6,15,17-18H,7-8H2,(H2,16,25,26).
What are the key properties of [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate?
[3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate has a molecular weight of 457.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)-5-(7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)phenyl]methyl nitrate is sourced from PubChem (CID 91056317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).