2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide

C26H29N3O3S2 — CID 36542393

About 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide

2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide (PubChem CID 36542393) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
• PubChem CID: 36542393
• Molecular Formula: C26H29N3O3S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.17
• IUPAC Name: 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccc(SCc2cccnc2)cc1
• InChI: InChI=1S/C26H29N3O3S2/c1-19-8-13-24(34(31,32)29-15-4-3-6-20(29)2)16-25(19)26(30)28-22-9-11-23(12-10-22)33-18-21-7-5-14-27-17-21/h5,7-14,16-17,20H,3-4,6,15,18H2,1-2H3,(H,28,30)/t20-/m1/s1
• InChIKey: FVDZVLALMUBDNN-HXUWFJFHSA-N
• XLogP: 5.50
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide?

The IUPAC name of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide (CID 36542393) is 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide.

What is the SMILES notation for 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide?

The canonical SMILES for 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccc(SCc2cccnc2)cc1.

What is the InChIKey of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide?

The InChIKey is FVDZVLALMUBDNN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-19-8-13-24(34(31,32)29-15-4-3-6-20(29)2)16-25(19)26(30)28-22-9-11-23(12-10-22)33-18-21-7-5-14-27-17-21/h5,7-14,16-17,20H,3-4,6,15,18H2,1-2H3,(H,28,30)/t20-/m1/s1.

What are the key properties of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide?

2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide has a molecular weight of 495.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 36542393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).