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

C11H15N5O10S2 — CID 59748968

IUPAC[1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])N2
InChIInChI=1S/C11H15N5O10S2/c1-6-2-8-10(4-9(6)27(12,21)22)28(23,24)14-11(13-8)3-7(26-16(19)20)5-25-15(17)18/h2,4,7,11,13-14H,3,5H2,1H3,(H2,12,21,22)
InChIKeyNAUXHSPPKQFIBX-UHFFFAOYSA-N
MW441.40 g/mol
LogP-1.15
Rot. Bonds8

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

[1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate (PubChem CID 59748968) has the molecular formula C11H15N5O10S2 and a molecular weight of 441.40 g/mol. Its IUPAC name is [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate
PubChem CID59748968
Molecular FormulaC11H15N5O10S2
Molecular Weight441.40 g/mol
Exact Mass441.03
IUPAC Name[1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])N2
InChIInChI=1S/C11H15N5O10S2/c1-6-2-8-10(4-9(6)27(12,21)22)28(23,24)14-11(13-8)3-7(26-16(19)20)5-25-15(17)18/h2,4,7,11,13-14H,3,5H2,1H3,(H2,12,21,22)
InChIKeyNAUXHSPPKQFIBX-UHFFFAOYSA-N
XLogP-1.15
TPSA223.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 5-1.15
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate (CID 59748968) is [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(CC(CO[N+](=O)[O-])O[N+](=O)[O-])N2.
What is the InChIKey of [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is NAUXHSPPKQFIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O10S2/c1-6-2-8-10(4-9(6)27(12,21)22)28(23,24)14-11(13-8)3-7(26-16(19)20)5-25-15(17)18/h2,4,7,11,13-14H,3,5H2,1H3,(H2,12,21,22).
What are the key properties of [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate?
[1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 441.40 g/mol, XLogP of -1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 59748968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).