[(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate

C20H24Cl2N10O20S4 — CID 157126921

About [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate

[(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate (PubChem CID 157126921) has the molecular formula C20H24Cl2N10O20S4 and a molecular weight of 923.64 g/mol. Its IUPAC name is [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

• Compound Name: [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate
• PubChem CID: 157126921
• Molecular Formula: C20H24Cl2N10O20S4
• Molecular Weight: 923.64 g/mol
• Exact Mass: 921.94
• IUPAC Name: [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate
• SMILES: NS(=O)(=O)c1cc2c(cc1Cl)NCN(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])S2(=O)=O.NS(=O)(=O)c1cc2c(cc1Cl)NCN(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])S2(=O)=O
• InChI: InChI=1S/2C10H12ClN5O10S2/c2*11-7-1-8-10(2-9(7)27(12,21)22)28(23,24)14(5-13-8)3-6(26-16(19)20)4-25-15(17)18/h2*1-2,6,13H,3-5H2,(H2,12,21,22)/t2*6-/m10/s1
• InChIKey: AIPNUMNSZRDXAM-MTPWEOJCSA-N
• XLogP: -1.71
• TPSA: 428.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.64
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate?

The IUPAC name of [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate (CID 157126921) is [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate.

What is the SMILES notation for [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate?

The canonical SMILES for [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate is NS(=O)(=O)c1cc2c(cc1Cl)NCN(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])S2(=O)=O.NS(=O)(=O)c1cc2c(cc1Cl)NCN(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])S2(=O)=O.

What is the InChIKey of [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate?

The InChIKey is AIPNUMNSZRDXAM-MTPWEOJCSA-N. The full InChI is InChI=1S/2C10H12ClN5O10S2/c2*11-7-1-8-10(2-9(7)27(12,21)22)28(23,24)14(5-13-8)3-6(26-16(19)20)4-25-15(17)18/h2*1-2,6,13H,3-5H2,(H2,12,21,22)/t2*6-/m10/s1.

What are the key properties of [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate?

[(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 923.64 g/mol, XLogP of -1.71, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate;[(2R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-1λ6,2,4-benzothiadiazin-2-yl)-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 157126921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).