[3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate

C17H18ClN5O10S2 — CID 11951721

IUPAC[3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CCc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2(=O)=O
InChIInChI=1S/C17H18ClN5O10S2/c18-13-6-14-16(7-15(13)34(19,28)29)35(30,31)21-17(20-14)2-1-10-3-11(8-32-22(24)25)5-12(4-10)9-33-23(26)27/h3-7,17,20-21H,1-2,8-9H2,(H2,19,28,29)
InChIKeyOEODUBXYTQUUPB-UHFFFAOYSA-N
MW551.94 g/mol
LogP1.07
Rot. Bonds10

About [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate

[3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate (PubChem CID 11951721) has the molecular formula C17H18ClN5O10S2 and a molecular weight of 551.94 g/mol. Its IUPAC name is [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate
PubChem CID11951721
Molecular FormulaC17H18ClN5O10S2
Molecular Weight551.94 g/mol
Exact Mass551.02
IUPAC Name[3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CCc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2(=O)=O
InChIInChI=1S/C17H18ClN5O10S2/c18-13-6-14-16(7-15(13)34(19,28)29)35(30,31)21-17(20-14)2-1-10-3-11(8-32-22(24)25)5-12(4-10)9-33-23(26)27/h3-7,17,20-21H,1-2,8-9H2,(H2,19,28,29)
InChIKeyOEODUBXYTQUUPB-UHFFFAOYSA-N
XLogP1.07
TPSA223.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 51.07
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 [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The IUPAC name of [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate (CID 11951721) is [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate.
What is the SMILES notation for [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The canonical SMILES for [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate is NS(=O)(=O)c1cc2c(cc1Cl)NC(CCc1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2(=O)=O.
What is the InChIKey of [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The InChIKey is OEODUBXYTQUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O10S2/c18-13-6-14-16(7-15(13)34(19,28)29)35(30,31)21-17(20-14)2-1-10-3-11(8-32-22(24)25)5-12(4-10)9-33-23(26)27/h3-7,17,20-21H,1-2,8-9H2,(H2,19,28,29).
What are the key properties of [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
[3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate has a molecular weight of 551.94 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]-5-(nitrooxymethyl)phenyl]methyl nitrate is sourced from PubChem (CID 11951721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).