6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H17N7O7S3 — CID 135149718

About 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149718) has the molecular formula C17H17N7O7S3 and a molecular weight of 527.57 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 135149718
• Molecular Formula: C17H17N7O7S3
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.04
• IUPAC Name: 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
• SMILES: NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc3c2C(=O)NS3(O)O)c1-c1nn[nH]n1
• InChI: InChI=1S/C17H17N7O7S3/c18-33(28,29)15-12(32(26,27)8-6-19-7-8)5-4-10(14(15)16-20-23-24-21-16)9-2-1-3-11-13(9)17(25)22-34(11,30)31/h1-5,8,19,30-31H,6-7H2,(H,22,25)(H2,18,28,29)(H,20,21,23,24)
• InChIKey: FXAHIJQMSQENOT-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 230.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149718) is 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc3c2C(=O)NS3(O)O)c1-c1nn[nH]n1.

What is the InChIKey of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is FXAHIJQMSQENOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O7S3/c18-33(28,29)15-12(32(26,27)8-6-19-7-8)5-4-10(14(15)16-20-23-24-21-16)9-2-1-3-11-13(9)17(25)22-34(11,30)31/h1-5,8,19,30-31H,6-7H2,(H,22,25)(H2,18,28,29)(H,20,21,23,24).

What are the key properties of 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?

6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 527.57 g/mol, XLogP of -0.31, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).