6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

C17H18F3N9O6S2 — CID 135150209

About 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate

6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 135150209) has the molecular formula C17H18F3N9O6S2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 135150209
• Molecular Formula: C17H18F3N9O6S2
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.08
• IUPAC Name: 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate
• SMILES: CNc1ncc(-c2ccc(S(=O)(=O)C3C[NH2+]C3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C15H17N9O4S2.C2HF3O2/c1-17-15-19-4-8(5-20-15)10-2-3-11(29(25,26)9-6-18-7-9)13(30(16,27)28)12(10)14-21-23-24-22-14;3-2(4,5)1(6)7/h2-5,9,18H,6-7H2,1H3,(H2,16,27,28)(H,17,19,20)(H,21,22,23,24);(H,6,7)
• InChIKey: IGIGZNBYDVCROW-UHFFFAOYSA-N
• XLogP: -2.97
• TPSA: 243.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate (CID 135150209) is 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate.

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

The canonical SMILES for 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is CNc1ncc(-c2ccc(S(=O)(=O)C3C[NH2+]C3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C([O-])C(F)(F)F.

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

The InChIKey is IGIGZNBYDVCROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N9O4S2.C2HF3O2/c1-17-15-19-4-8(5-20-15)10-2-3-11(29(25,26)9-6-18-7-9)13(30(16,27)28)12(10)14-21-23-24-22-14;3-2(4,5)1(6)7/h2-5,9,18H,6-7H2,1H3,(H2,16,27,28)(H,17,19,20)(H,21,22,23,24);(H,6,7).

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

6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 565.52 g/mol, XLogP of -2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-ium-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 135150209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).