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

C16H14F3N5O6S2 — CID 143284977

IUPAC[3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESNSc1cc2c(cc1C(F)(F)F)NC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2
InChIInChI=1S/C16H14F3N5O6S2/c17-16(18,19)11-4-12-14(5-13(11)31-20)32-22-15(21-12)10-2-8(6-29-23(25)26)1-9(3-10)7-30-24(27)28/h1-5,15,21-22H,6-7,20H2
InChIKeySVIQSQUKJKVUGQ-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.81
Rot. Bonds8

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

[3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate (PubChem CID 143284977) has the molecular formula C16H14F3N5O6S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate
PubChem CID143284977
Molecular FormulaC16H14F3N5O6S2
Molecular Weight493.45 g/mol
Exact Mass493.03
IUPAC Name[3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate
SMILESNSc1cc2c(cc1C(F)(F)F)NC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2
InChIInChI=1S/C16H14F3N5O6S2/c17-16(18,19)11-4-12-14(5-13(11)31-20)32-22-15(21-12)10-2-8(6-29-23(25)26)1-9(3-10)7-30-24(27)28/h1-5,15,21-22H,6-7,20H2
InChIKeySVIQSQUKJKVUGQ-UHFFFAOYSA-N
XLogP3.81
TPSA154.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 53.81
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 11951894
CID 11951894
CID 11952079
CID 11952079
CID 11952080
CID 11952080
CID 91119369
CID 91119369
CID 143284965
CID 143284965
CID 164043153
CID 164043153
CID 59748894
CID 59748894
CID 59748896
CID 59748896
CID 59748914
CID 59748914
CID 91056317
CID 91056317
CID 143284951
CID 143284951

Frequently Asked Questions

What is the IUPAC name of [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The IUPAC name of [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate (CID 143284977) is [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate.
What is the SMILES notation for [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The canonical SMILES for [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate is NSc1cc2c(cc1C(F)(F)F)NC(c1cc(CO[N+](=O)[O-])cc(CO[N+](=O)[O-])c1)NS2.
What is the InChIKey of [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
The InChIKey is SVIQSQUKJKVUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O6S2/c17-16(18,19)11-4-12-14(5-13(11)31-20)32-22-15(21-12)10-2-8(6-29-23(25)26)1-9(3-10)7-30-24(27)28/h1-5,15,21-22H,6-7,20H2.
What are the key properties of [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate?
[3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate has a molecular weight of 493.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-aminosulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]-5-(nitrooxymethyl)phenyl]methyl nitrate is sourced from PubChem (CID 143284977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).