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

C10H14N4O5S2 — CID 143284947

IUPAC2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)SN(CCO[N+](=O)[O-])CN2
InChIInChI=1S/C10H14N4O5S2/c1-7-4-8-9(5-10(7)21(11,17)18)20-13(6-12-8)2-3-19-14(15)16/h4-5,12H,2-3,6H2,1H3,(H2,11,17,18)
InChIKeyYZRTUYZGAMNRAC-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.54
Rot. Bonds5

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

2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate (PubChem CID 143284947) has the molecular formula C10H14N4O5S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate
PubChem CID143284947
Molecular FormulaC10H14N4O5S2
Molecular Weight334.38 g/mol
Exact Mass334.04
IUPAC Name2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)SN(CCO[N+](=O)[O-])CN2
InChIInChI=1S/C10H14N4O5S2/c1-7-4-8-9(5-10(7)21(11,17)18)20-13(6-12-8)2-3-19-14(15)16/h4-5,12H,2-3,6H2,1H3,(H2,11,17,18)
InChIKeyYZRTUYZGAMNRAC-UHFFFAOYSA-N
XLogP0.54
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate?
The IUPAC name of 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate (CID 143284947) is 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate.
What is the SMILES notation for 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate?
The canonical SMILES for 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate is Cc1cc2c(cc1S(N)(=O)=O)SN(CCO[N+](=O)[O-])CN2.
What is the InChIKey of 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate?
The InChIKey is YZRTUYZGAMNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S2/c1-7-4-8-9(5-10(7)21(11,17)18)20-13(6-12-8)2-3-19-14(15)16/h4-5,12H,2-3,6H2,1H3,(H2,11,17,18).
What are the key properties of 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate?
2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate has a molecular weight of 334.38 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazin-2-yl)ethyl nitrate is sourced from PubChem (CID 143284947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).