2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate

C10H14N4O7S2 — CID 59748898

IUPAC2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(CCO[N+](=O)[O-])N2
InChIInChI=1S/C10H14N4O7S2/c1-6-4-7-9(5-8(6)22(11,17)18)23(19,20)13-10(12-7)2-3-21-14(15)16/h4-5,10,12-13H,2-3H2,1H3,(H2,11,17,18)
InChIKeyGCDWIJOLYUNWTJ-UHFFFAOYSA-N
MW366.38 g/mol
LogP-0.73
Rot. Bonds5

About 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate

2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate (PubChem CID 59748898) has the molecular formula C10H14N4O7S2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate
PubChem CID59748898
Molecular FormulaC10H14N4O7S2
Molecular Weight366.38 g/mol
Exact Mass366.03
IUPAC Name2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(CCO[N+](=O)[O-])N2
InChIInChI=1S/C10H14N4O7S2/c1-6-4-7-9(5-8(6)22(11,17)18)23(19,20)13-10(12-7)2-3-21-14(15)16/h4-5,10,12-13H,2-3H2,1H3,(H2,11,17,18)
InChIKeyGCDWIJOLYUNWTJ-UHFFFAOYSA-N
XLogP-0.73
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate?
The IUPAC name of 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate (CID 59748898) is 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate.
What is the SMILES notation for 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate?
The canonical SMILES for 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(CCO[N+](=O)[O-])N2.
What is the InChIKey of 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate?
The InChIKey is GCDWIJOLYUNWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O7S2/c1-6-4-7-9(5-8(6)22(11,17)18)23(19,20)13-10(12-7)2-3-21-14(15)16/h4-5,10,12-13H,2-3H2,1H3,(H2,11,17,18).
What are the key properties of 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate?
2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate has a molecular weight of 366.38 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl nitrate is sourced from PubChem (CID 59748898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).