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

C12H17N5O10S2 — CID 59748946

IUPAC[2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(CC(CO[N+](=O)[O-])CO[N+](=O)[O-])CN2
InChIInChI=1S/C12H17N5O10S2/c1-8-2-10-12(3-11(8)28(13,22)23)29(24,25)15(7-14-10)4-9(5-26-16(18)19)6-27-17(20)21/h2-3,9,14H,4-7H2,1H3,(H2,13,22,23)
InChIKeyWTOURERIUUAOOK-UHFFFAOYSA-N
MW455.43 g/mol
LogP-0.95
Rot. Bonds9

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

[2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate (PubChem CID 59748946) has the molecular formula C12H17N5O10S2 and a molecular weight of 455.43 g/mol. Its IUPAC name is [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate.

Molecular Properties

Compound Name[2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate
PubChem CID59748946
Molecular FormulaC12H17N5O10S2
Molecular Weight455.43 g/mol
Exact Mass455.04
IUPAC Name[2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(CC(CO[N+](=O)[O-])CO[N+](=O)[O-])CN2
InChIInChI=1S/C12H17N5O10S2/c1-8-2-10-12(3-11(8)28(13,22)23)29(24,25)15(7-14-10)4-9(5-26-16(18)19)6-27-17(20)21/h2-3,9,14H,4-7H2,1H3,(H2,13,22,23)
InChIKeyWTOURERIUUAOOK-UHFFFAOYSA-N
XLogP-0.95
TPSA214.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
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 [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate?
The IUPAC name of [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate (CID 59748946) is [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate.
What is the SMILES notation for [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate?
The canonical SMILES for [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N(CC(CO[N+](=O)[O-])CO[N+](=O)[O-])CN2.
What is the InChIKey of [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate?
The InChIKey is WTOURERIUUAOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O10S2/c1-8-2-10-12(3-11(8)28(13,22)23)29(24,25)15(7-14-10)4-9(5-26-16(18)19)6-27-17(20)21/h2-3,9,14H,4-7H2,1H3,(H2,13,22,23).
What are the key properties of [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate?
[2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate has a molecular weight of 455.43 g/mol, XLogP of -0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)methyl]-3-nitrooxypropyl] nitrate is sourced from PubChem (CID 59748946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).