3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C19H24F3N6O2S+ — CID 134823647

IUPAC3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESC[N+]1(C)CCc2c(cccc2-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)C1
InChIInChI=1S/C19H24F3N6O2S/c1-28(2)9-8-12-11(10-28)4-3-5-13(12)14-6-7-15(19(20,21)22)17(31(23,29)30)16(14)18-24-26-27-25-18/h3-7,18,24-27H,8-10H2,1-2H3,(H2,23,29,30)/q+1
InChIKeyAIHZGIGXFQMYJH-UHFFFAOYSA-N
MW457.50 g/mol
LogP1.27
Rot. Bonds3

About 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823647) has the molecular formula C19H24F3N6O2S+ and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823647
Molecular FormulaC19H24F3N6O2S+
Molecular Weight457.50 g/mol
Exact Mass457.16
IUPAC Name3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESC[N+]1(C)CCc2c(cccc2-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)C1
InChIInChI=1S/C19H24F3N6O2S/c1-28(2)9-8-12-11(10-28)4-3-5-13(12)14-6-7-15(19(20,21)22)17(31(23,29)30)16(14)18-24-26-27-25-18/h3-7,18,24-27H,8-10H2,1-2H3,(H2,23,29,30)/q+1
InChIKeyAIHZGIGXFQMYJH-UHFFFAOYSA-N
XLogP1.27
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823647) is 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is C[N+]1(C)CCc2c(cccc2-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2NNNN2)C1.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AIHZGIGXFQMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N6O2S/c1-28(2)9-8-12-11(10-28)4-3-5-13(12)14-6-7-15(19(20,21)22)17(31(23,29)30)16(14)18-24-26-27-25-18/h3-7,18,24-27H,8-10H2,1-2H3,(H2,23,29,30)/q+1.
What are the key properties of 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 457.50 g/mol, XLogP of 1.27, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).