5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate

C13H17F3N4O3S2 — CID 143284965

IUPAC5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate
SMILESNSc1cc2c(cc1C(F)(F)F)NC(CCCCCO[N+](=O)[O-])NS2
InChIInChI=1S/C13H17F3N4O3S2/c14-13(15,16)8-6-9-11(7-10(8)24-17)25-19-12(18-9)4-2-1-3-5-23-20(21)22/h6-7,12,18-19H,1-5,17H2
InChIKeyISRGFDYEDAIRSN-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.79
Rot. Bonds8

About 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate

5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate (PubChem CID 143284965) has the molecular formula C13H17F3N4O3S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate.

Molecular Properties

Compound Name5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate
PubChem CID143284965
Molecular FormulaC13H17F3N4O3S2
Molecular Weight398.43 g/mol
Exact Mass398.07
IUPAC Name5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate
SMILESNSc1cc2c(cc1C(F)(F)F)NC(CCCCCO[N+](=O)[O-])NS2
InChIInChI=1S/C13H17F3N4O3S2/c14-13(15,16)8-6-9-11(7-10(8)24-17)25-19-12(18-9)4-2-1-3-5-23-20(21)22/h6-7,12,18-19H,1-5,17H2
InChIKeyISRGFDYEDAIRSN-UHFFFAOYSA-N
XLogP3.79
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate?
The IUPAC name of 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate (CID 143284965) is 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate.
What is the SMILES notation for 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate?
The canonical SMILES for 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate is NSc1cc2c(cc1C(F)(F)F)NC(CCCCCO[N+](=O)[O-])NS2.
What is the InChIKey of 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate?
The InChIKey is ISRGFDYEDAIRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3S2/c14-13(15,16)8-6-9-11(7-10(8)24-17)25-19-12(18-9)4-2-1-3-5-23-20(21)22/h6-7,12,18-19H,1-5,17H2.
What are the key properties of 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate?
5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate has a molecular weight of 398.43 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]pentyl nitrate is sourced from PubChem (CID 143284965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).