3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C32H40N4O5S — CID 10099990

About 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 10099990) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 10099990
• Molecular Formula: C32H40N4O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.27
• IUPAC Name: 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• SMILES: CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2CCCCN2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
• InChI: InChI=1S/C32H40N4O5S/c1-22(24-14-8-5-9-15-24)34-31(38)25-19-26(21-27(20-25)36(2)42(3,40)41)32(39)35-29(18-23-12-6-4-7-13-23)30(37)28-16-10-11-17-33-28/h4-9,12-15,19-22,28-30,33,37H,10-11,16-18H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: RBXQDKHPKQQBAE-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 10099990) is 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2CCCCN2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.

What is the InChIKey of 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The InChIKey is RBXQDKHPKQQBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-22(24-14-8-5-9-15-24)34-31(38)25-19-26(21-27(20-25)36(2)42(3,40)41)32(39)35-29(18-23-12-6-4-7-13-23)30(37)28-16-10-11-17-33-28/h4-9,12-15,19-22,28-30,33,37H,10-11,16-18H2,1-3H3,(H,34,38)(H,35,39).

What are the key properties of 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 592.76 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 10099990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).