6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C19H21F3N8O6S3 — CID 171923589

About 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171923589) has the molecular formula C19H21F3N8O6S3 and a molecular weight of 610.62 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171923589
• Molecular Formula: C19H21F3N8O6S3
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.07
• IUPAC Name: 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2csc(N3CCCC3)n2)c1-c1nn[nH]n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20N8O4S3.C2HF3O2/c18-32(28,29)15-13(31(26,27)10-7-19-8-10)4-3-11(14(15)16-21-23-24-22-16)12-9-30-17(20-12)25-5-1-2-6-25;3-2(4,5)1(6)7/h3-4,9-10,19H,1-2,5-8H2,(H2,18,28,29)(H,21,22,23,24);(H,6,7)
• InChIKey: SNSCDLWXEFPHGW-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 214.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 171923589) is 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2csc(N3CCCC3)n2)c1-c1nn[nH]n1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is SNSCDLWXEFPHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O4S3.C2HF3O2/c18-32(28,29)15-13(31(26,27)10-7-19-8-10)4-3-11(14(15)16-21-23-24-22-16)12-9-30-17(20-12)25-5-1-2-6-25;3-2(4,5)1(6)7/h3-4,9-10,19H,1-2,5-8H2,(H2,18,28,29)(H,21,22,23,24);(H,6,7).

What are the key properties of 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 610.62 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).