3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H19F3N8O6S2 — CID 171923345

About 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171923345) has the molecular formula C18H19F3N8O6S2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171923345
• Molecular Formula: C18H19F3N8O6S2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.08
• IUPAC Name: 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: NCc1cncc(-c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H18N8O4S2.C2HF3O2/c17-4-9-3-10(6-19-5-9)12-1-2-13(29(25,26)11-7-20-8-11)15(30(18,27)28)14(12)16-21-23-24-22-16;3-2(4,5)1(6)7/h1-3,5-6,11,20H,4,7-8,17H2,(H2,18,27,28)(H,21,22,23,24);(H,6,7)
• InChIKey: CAPBVRZTCRAJKY-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 237.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 171923345) is 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is NCc1cncc(-c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is CAPBVRZTCRAJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O4S2.C2HF3O2/c17-4-9-3-10(6-19-5-9)12-1-2-13(29(25,26)11-7-20-8-11)15(30(18,27)28)14(12)16-21-23-24-22-16;3-2(4,5)1(6)7/h1-3,5-6,11,20H,4,7-8,17H2,(H2,18,27,28)(H,21,22,23,24);(H,6,7).

What are the key properties of 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.53 g/mol, XLogP of -0.59, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(aminomethyl)-3-pyridinyl]-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).