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

C15H15ClN4O7S2 — CID 11950837

IUPAC[3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NCN(Cc1cccc(CO[N+](=O)[O-])c1)S2(=O)=O
InChIInChI=1S/C15H15ClN4O7S2/c16-12-5-13-15(6-14(12)28(17,23)24)29(25,26)19(9-18-13)7-10-2-1-3-11(4-10)8-27-20(21)22/h1-6,18H,7-9H2,(H2,17,23,24)
InChIKeyLXLDHDAEHZKTES-UHFFFAOYSA-N
MW462.89 g/mol
LogP1.27
Rot. Bonds6

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

[3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate (PubChem CID 11950837) has the molecular formula C15H15ClN4O7S2 and a molecular weight of 462.89 g/mol. Its IUPAC name is [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate
PubChem CID11950837
Molecular FormulaC15H15ClN4O7S2
Molecular Weight462.89 g/mol
Exact Mass462.01
IUPAC Name[3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NCN(Cc1cccc(CO[N+](=O)[O-])c1)S2(=O)=O
InChIInChI=1S/C15H15ClN4O7S2/c16-12-5-13-15(6-14(12)28(17,23)24)29(25,26)19(9-18-13)7-10-2-1-3-11(4-10)8-27-20(21)22/h1-6,18H,7-9H2,(H2,17,23,24)
InChIKeyLXLDHDAEHZKTES-UHFFFAOYSA-N
XLogP1.27
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]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-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate?
The IUPAC name of [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate (CID 11950837) is [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate.
What is the SMILES notation for [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate?
The canonical SMILES for [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate is NS(=O)(=O)c1cc2c(cc1Cl)NCN(Cc1cccc(CO[N+](=O)[O-])c1)S2(=O)=O.
What is the InChIKey of [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate?
The InChIKey is LXLDHDAEHZKTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O7S2/c16-12-5-13-15(6-14(12)28(17,23)24)29(25,26)19(9-18-13)7-10-2-1-3-11(4-10)8-27-20(21)22/h1-6,18H,7-9H2,(H2,17,23,24).
What are the key properties of [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate?
[3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate has a molecular weight of 462.89 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]phenyl]methyl nitrate is sourced from PubChem (CID 11950837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).