4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C25H29N5O5S2 — CID 2147340

About 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 2147340) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 2147340
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc2)n1
• InChI: InChI=1S/C25H29N5O5S2/c1-17-14-18(2)16-30(15-17)37(34,35)23-8-4-20(5-9-23)24(31)28-21-6-10-22(11-7-21)36(32,33)29-25-26-13-12-19(3)27-25/h4-13,17-18H,14-16H2,1-3H3,(H,28,31)(H,26,27,29)/t17-,18-/m0/s1
• InChIKey: RXHIYRLFLHJSPB-ROUUACIJSA-N
• XLogP: 3.50
• 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	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 2147340) is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc2)n1.

What is the InChIKey of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The InChIKey is RXHIYRLFLHJSPB-ROUUACIJSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-17-14-18(2)16-30(15-17)37(34,35)23-8-4-20(5-9-23)24(31)28-21-6-10-22(11-7-21)36(32,33)29-25-26-13-12-19(3)27-25/h4-13,17-18H,14-16H2,1-3H3,(H,28,31)(H,26,27,29)/t17-,18-/m0/s1.

What are the key properties of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 543.67 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 2147340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).