4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

C37H37Cl2N5O6S — CID 118916121

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (PubChem CID 118916121) has the molecular formula C37H37Cl2N5O6S and a molecular weight of 750.71 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
• PubChem CID: 118916121
• Molecular Formula: C37H37Cl2N5O6S
• Molecular Weight: 750.71 g/mol
• Exact Mass: 749.18
• IUPAC Name: 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
• SMILES: O=C(NC(CO)(CO)CO)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
• InChI: InChI=1S/C37H37Cl2N5O6S/c38-28-8-1-24(2-9-28)34(25-3-10-29(39)11-4-25)27-7-14-33-32(19-27)35(41-23-40-33)42-30-15-17-44(18-16-30)51(49,50)31-12-5-26(6-13-31)36(48)43-37(20-45,21-46)22-47/h1-14,19,23,30,34,45-47H,15-18,20-22H2,(H,43,48)(H,40,41,42)
• InChIKey: RJOVFKSPARKKHK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 164.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?

The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (CID 118916121) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?

The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is O=C(NC(CO)(CO)CO)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.

What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?

The InChIKey is RJOVFKSPARKKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl2N5O6S/c38-28-8-1-24(2-9-28)34(25-3-10-29(39)11-4-25)27-7-14-33-32(19-27)35(41-23-40-33)42-30-15-17-44(18-16-30)51(49,50)31-12-5-26(6-13-31)36(48)43-37(20-45,21-46)22-47/h1-14,19,23,30,34,45-47H,15-18,20-22H2,(H,43,48)(H,40,41,42).

What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide has a molecular weight of 750.71 g/mol, XLogP of 4.83, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is sourced from PubChem (CID 118916121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).