6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

C21H18F3N7O6S2 — CID 135149713

About 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 135149713) has the molecular formula C21H18F3N7O6S2 and a molecular weight of 585.55 g/mol. Its IUPAC name is 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 135149713
• Molecular Formula: C21H18F3N7O6S2
• Molecular Weight: 585.55 g/mol
• Exact Mass: 585.07
• IUPAC Name: 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
• SMILES: NS(=O)(=O)c1c(S(=O)(=O)C2C[NH2+]C2)ccc(-c2ccc3ncccc3c2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C19H17N7O4S2.C2HF3O2/c20-32(29,30)18-16(31(27,28)13-9-21-10-13)6-4-14(17(18)19-23-25-26-24-19)11-3-5-15-12(8-11)2-1-7-22-15;3-2(4,5)1(6)7/h1-8,13,21H,9-10H2,(H2,20,29,30)(H,23,24,25,26);(H,6,7)
• InChIKey: ZAAYBNIYMDHADB-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 218.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

The IUPAC name of 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (CID 135149713) is 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

The canonical SMILES for 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is NS(=O)(=O)c1c(S(=O)(=O)C2C[NH2+]C2)ccc(-c2ccc3ncccc3c2)c1-c1nn[nH]n1.O=C([O-])C(F)(F)F.

What is the InChIKey of 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

The InChIKey is ZAAYBNIYMDHADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4S2.C2HF3O2/c20-32(29,30)18-16(31(27,28)13-9-21-10-13)6-4-14(17(18)19-23-25-26-24-19)11-3-5-15-12(8-11)2-1-7-22-15;3-2(4,5)1(6)7/h1-8,13,21H,9-10H2,(H2,20,29,30)(H,23,24,25,26);(H,6,7).

What are the key properties of 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate?

6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 585.55 g/mol, XLogP of -1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-ium-3-ylsulfonyl)-3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 135149713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).