[3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate

C20H23N5O8S2 — CID 59748981

IUPAC[3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC1(CCN(C(=O)c3cccc(CO[N+](=O)[O-])c3)CC1)N2
InChIInChI=1S/C20H23N5O8S2/c1-13-9-16-18(11-17(13)34(21,29)30)35(31,32)23-20(22-16)5-7-24(8-6-20)19(26)15-4-2-3-14(10-15)12-33-25(27)28/h2-4,9-11,22-23H,5-8,12H2,1H3,(H2,21,29,30)
InChIKeyILKNLTZIIMNPNR-UHFFFAOYSA-N
MW525.57 g/mol
LogP0.69
Rot. Bonds5

About [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate

[3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate (PubChem CID 59748981) has the molecular formula C20H23N5O8S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate
PubChem CID59748981
Molecular FormulaC20H23N5O8S2
Molecular Weight525.57 g/mol
Exact Mass525.10
IUPAC Name[3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate
SMILESCc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC1(CCN(C(=O)c3cccc(CO[N+](=O)[O-])c3)CC1)N2
InChIInChI=1S/C20H23N5O8S2/c1-13-9-16-18(11-17(13)34(21,29)30)35(31,32)23-20(22-16)5-7-24(8-6-20)19(26)15-4-2-3-14(10-15)12-33-25(27)28/h2-4,9-11,22-23H,5-8,12H2,1H3,(H2,21,29,30)
InChIKeyILKNLTZIIMNPNR-UHFFFAOYSA-N
XLogP0.69
TPSA191.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate?
The IUPAC name of [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate (CID 59748981) is [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate.
What is the SMILES notation for [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate?
The canonical SMILES for [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate is Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC1(CCN(C(=O)c3cccc(CO[N+](=O)[O-])c3)CC1)N2.
What is the InChIKey of [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate?
The InChIKey is ILKNLTZIIMNPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O8S2/c1-13-9-16-18(11-17(13)34(21,29)30)35(31,32)23-20(22-16)5-7-24(8-6-20)19(26)15-4-2-3-14(10-15)12-33-25(27)28/h2-4,9-11,22-23H,5-8,12H2,1H3,(H2,21,29,30).
What are the key properties of [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate?
[3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate has a molecular weight of 525.57 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methyl-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carbonyl)phenyl]methyl nitrate is sourced from PubChem (CID 59748981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).