3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H16F3N7O2S — CID 134823718

IUPAC3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc2cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)ccc2n1
InChIInChI=1S/C17H16F3N7O2S/c18-17(19,20)11-4-3-10(8-1-5-12-9(7-8)2-6-13(21)23-12)14(15(11)30(22,28)29)16-24-26-27-25-16/h1-7,16,24-27H,(H2,21,23)(H2,22,28,29)
InChIKeyRYYMGJDDJBZPAQ-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.27
Rot. Bonds3

About 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823718) has the molecular formula C17H16F3N7O2S and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823718
Molecular FormulaC17H16F3N7O2S
Molecular Weight439.42 g/mol
Exact Mass439.10
IUPAC Name3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc2cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)ccc2n1
InChIInChI=1S/C17H16F3N7O2S/c18-17(19,20)11-4-3-10(8-1-5-12-9(7-8)2-6-13(21)23-12)14(15(11)30(22,28)29)16-24-26-27-25-16/h1-7,16,24-27H,(H2,21,23)(H2,22,28,29)
InChIKeyRYYMGJDDJBZPAQ-UHFFFAOYSA-N
XLogP1.27
TPSA147.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823718) is 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1ccc2cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)ccc2n1.
What is the InChIKey of 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RYYMGJDDJBZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2S/c18-17(19,20)11-4-3-10(8-1-5-12-9(7-8)2-6-13(21)23-12)14(15(11)30(22,28)29)16-24-26-27-25-16/h1-7,16,24-27H,(H2,21,23)(H2,22,28,29).
What are the key properties of 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 439.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinolin-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).