3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide

C23H27N5O4S — CID 55881490

About 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide

3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide (PubChem CID 55881490) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide
• PubChem CID: 55881490
• Molecular Formula: C23H27N5O4S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide
• SMILES: CC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2cccc(OCCn3cncn3)c2)c1
• InChI: InChI=1S/C23H27N5O4S/c1-18-6-2-3-11-28(18)33(30,31)22-10-4-7-19(14-22)23(29)26-20-8-5-9-21(15-20)32-13-12-27-17-24-16-25-27/h4-5,7-10,14-18H,2-3,6,11-13H2,1H3,(H,26,29)
• InChIKey: NVGZJSXXFIYYAN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide?

The IUPAC name of 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide (CID 55881490) is 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide.

What is the SMILES notation for 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide?

The canonical SMILES for 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide is CC1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2cccc(OCCn3cncn3)c2)c1.

What is the InChIKey of 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide?

The InChIKey is NVGZJSXXFIYYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-18-6-2-3-11-28(18)33(30,31)22-10-4-7-19(14-22)23(29)26-20-8-5-9-21(15-20)32-13-12-27-17-24-16-25-27/h4-5,7-10,14-18H,2-3,6,11-13H2,1H3,(H,26,29).

What are the key properties of 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide?

3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide has a molecular weight of 469.57 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylpiperidin-1-yl)sulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide is sourced from PubChem (CID 55881490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).