[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate

C16H14F3N5O10S2 — CID 11952079

IUPAC[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2(=O)=O
InChIInChI=1S/C16H14F3N5O10S2/c17-16(18,19)11-4-12-14(5-13(11)35(20,29)30)36(31,32)22-15(21-12)10-2-8(6-33-23(25)26)1-9(3-10)7-34-24(27)28/h1-5,15,21-22H,6-7H2,(H2,20,29,30)
InChIKeyKMKACFAMIMHWON-UHFFFAOYSA-N
MW557.44 g/mol
LogP1.17
Rot. Bonds8

About [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate

[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate (PubChem CID 11952079) has the molecular formula C16H14F3N5O10S2 and a molecular weight of 557.44 g/mol. Its IUPAC name is [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate
PubChem CID11952079
Molecular FormulaC16H14F3N5O10S2
Molecular Weight557.44 g/mol
Exact Mass557.01
IUPAC Name[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2(=O)=O
InChIInChI=1S/C16H14F3N5O10S2/c17-16(18,19)11-4-12-14(5-13(11)35(20,29)30)36(31,32)22-15(21-12)10-2-8(6-33-23(25)26)1-9(3-10)7-34-24(27)28/h1-5,15,21-22H,6-7H2,(H2,20,29,30)
InChIKeyKMKACFAMIMHWON-UHFFFAOYSA-N
XLogP1.17
TPSA223.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 51.17
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'}

Analyze [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)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-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The IUPAC name of [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate (CID 11952079) is [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate.
What is the SMILES notation for [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The canonical SMILES for [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2(=O)=O.
What is the InChIKey of [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The InChIKey is KMKACFAMIMHWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O10S2/c17-16(18,19)11-4-12-14(5-13(11)35(20,29)30)36(31,32)22-15(21-12)10-2-8(6-33-23(25)26)1-9(3-10)7-34-24(27)28/h1-5,15,21-22H,6-7H2,(H2,20,29,30).
What are the key properties of [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate has a molecular weight of 557.44 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate is sourced from PubChem (CID 11952079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).