[3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate

C17H21F3N6O7S2 — CID 143284931

IUPAC[3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate
SMILESCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)NSc1cc(SN)c(C(F)(F)F)cc1N2
InChIInChI=1S/C17H21F3N6O7S2/c1-15(8-32-25(28)29,9-33-26(30)31)14(27)24-4-2-16(3-5-24)22-11-6-10(17(18,19)20)12(34-21)7-13(11)35-23-16/h6-7,22-23H,2-5,8-9,21H2,1H3
InChIKeyWLYLEIGYHOWAKC-UHFFFAOYSA-N
MW542.52 g/mol
LogP2.43
Rot. Bonds8

About [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate

[3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate (PubChem CID 143284931) has the molecular formula C17H21F3N6O7S2 and a molecular weight of 542.52 g/mol. Its IUPAC name is [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate.

Molecular Properties

Compound Name[3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate
PubChem CID143284931
Molecular FormulaC17H21F3N6O7S2
Molecular Weight542.52 g/mol
Exact Mass542.09
IUPAC Name[3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate
SMILESCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)NSc1cc(SN)c(C(F)(F)F)cc1N2
InChIInChI=1S/C17H21F3N6O7S2/c1-15(8-32-25(28)29,9-33-26(30)31)14(27)24-4-2-16(3-5-24)22-11-6-10(17(18,19)20)12(34-21)7-13(11)35-23-16/h6-7,22-23H,2-5,8-9,21H2,1H3
InChIKeyWLYLEIGYHOWAKC-UHFFFAOYSA-N
XLogP2.43
TPSA175.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?
The IUPAC name of [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate (CID 143284931) is [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate.
What is the SMILES notation for [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?
The canonical SMILES for [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate is CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)NSc1cc(SN)c(C(F)(F)F)cc1N2.
What is the InChIKey of [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?
The InChIKey is WLYLEIGYHOWAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O7S2/c1-15(8-32-25(28)29,9-33-26(30)31)14(27)24-4-2-16(3-5-24)22-11-6-10(17(18,19)20)12(34-21)7-13(11)35-23-16/h6-7,22-23H,2-5,8-9,21H2,1H3.
What are the key properties of [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?
[3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate has a molecular weight of 542.52 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-aminosulfanyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate is sourced from PubChem (CID 143284931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).