6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane

C16H21N9O4S2 — CID 145214723

About 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane

6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane (PubChem CID 145214723) has the molecular formula C16H21N9O4S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane.

Molecular Properties

• Compound Name: 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
• PubChem CID: 145214723
• Molecular Formula: C16H21N9O4S2
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.12
• IUPAC Name: 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
• SMILES: C.CNc1ncc(-c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C15H17N9O4S2.CH4/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;/h2-5,9,18H,6-7H2,1H3,(H2,16,27,28)(H,17,19,20)(H,21,22,23,24);1H4
• InChIKey: IGMZBCBKOHJSGB-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 198.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane (CID 145214723) is 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane.

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

The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane is C.CNc1ncc(-c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.

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

The InChIKey is IGMZBCBKOHJSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N9O4S2.CH4/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;/h2-5,9,18H,6-7H2,1H3,(H2,16,27,28)(H,17,19,20)(H,21,22,23,24);1H4.

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

6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane has a molecular weight of 467.54 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane is sourced from PubChem (CID 145214723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).