2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C25H29N5O5S2 — CID 46772986

About 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 46772986) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 46772986
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)cc2)n1
• InChI: InChI=1S/C25H29N5O5S2/c1-17-11-14-30(15-12-17)37(34,35)22-7-4-18(2)23(16-22)24(31)28-20-5-8-21(9-6-20)36(32,33)29-25-26-13-10-19(3)27-25/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,28,31)(H,26,27,29)
• InChIKey: QRENVDJLLYQJLF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 46772986) is 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)cc2)n1.

What is the InChIKey of 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The InChIKey is QRENVDJLLYQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-17-11-14-30(15-12-17)37(34,35)22-7-4-18(2)23(16-22)24(31)28-20-5-8-21(9-6-20)36(32,33)29-25-26-13-10-19(3)27-25/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,28,31)(H,26,27,29).

What are the key properties of 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 543.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 46772986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).