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

C16H18N4O7S2 — CID 59748896

IUPAC[4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccc(CO[N+](=O)[O-])cc1)N2
InChIInChI=1S/C16H18N4O7S2/c1-10-6-13-15(8-14(10)28(17,23)24)29(25,26)19-16(18-13)7-11-2-4-12(5-3-11)9-27-20(21)22/h2-6,8,16,18-19H,7,9H2,1H3,(H2,17,23,24)
InChIKeyKKJCBWZAIPVKTN-UHFFFAOYSA-N
MW442.48 g/mol
LogP0.62
Rot. Bonds6

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

[4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate (PubChem CID 59748896) has the molecular formula C16H18N4O7S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate
PubChem CID59748896
Molecular FormulaC16H18N4O7S2
Molecular Weight442.48 g/mol
Exact Mass442.06
IUPAC Name[4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccc(CO[N+](=O)[O-])cc1)N2
InChIInChI=1S/C16H18N4O7S2/c1-10-6-13-15(8-14(10)28(17,23)24)29(25,26)19-16(18-13)7-11-2-4-12(5-3-11)9-27-20(21)22/h2-6,8,16,18-19H,7,9H2,1H3,(H2,17,23,24)
InChIKeyKKJCBWZAIPVKTN-UHFFFAOYSA-N
XLogP0.62
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 50.62
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 [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate?
The IUPAC name of [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate (CID 59748896) is [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate.
What is the SMILES notation for [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate?
The canonical SMILES for [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccc(CO[N+](=O)[O-])cc1)N2.
What is the InChIKey of [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate?
The InChIKey is KKJCBWZAIPVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S2/c1-10-6-13-15(8-14(10)28(17,23)24)29(25,26)19-16(18-13)7-11-2-4-12(5-3-11)9-27-20(21)22/h2-6,8,16,18-19H,7,9H2,1H3,(H2,17,23,24).
What are the key properties of [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate?
[4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate has a molecular weight of 442.48 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methyl-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenyl]methyl nitrate is sourced from PubChem (CID 59748896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).