4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid

C36H35Cl2N5O7S2 — CID 118916029

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 118916029) has the molecular formula C36H35Cl2N5O7S2 and a molecular weight of 784.74 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
• PubChem CID: 118916029
• Molecular Formula: C36H35Cl2N5O7S2
• Molecular Weight: 784.74 g/mol
• Exact Mass: 783.14
• IUPAC Name: 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
• SMILES: CS(=O)(=O)NCCOc1nc(NC2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C36H35Cl2N5O7S2/c1-51(46,47)39-18-21-50-36-41-32-15-8-26(33(23-2-9-27(37)10-3-23)24-4-11-28(38)12-5-24)22-31(32)34(42-36)40-29-16-19-43(20-17-29)52(48,49)30-13-6-25(7-14-30)35(44)45/h2-15,22,29,33,39H,16-21H2,1H3,(H,44,45)(H,40,41,42)
• InChIKey: IEBXNWPNOWYANT-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 167.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.74
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?

The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 118916029) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?

The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is CS(=O)(=O)NCCOc1nc(NC2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?

The InChIKey is IEBXNWPNOWYANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N5O7S2/c1-51(46,47)39-18-21-50-36-41-32-15-8-26(33(23-2-9-27(37)10-3-23)24-4-11-28(38)12-5-24)22-31(32)34(42-36)40-29-16-19-43(20-17-29)52(48,49)30-13-6-25(7-14-30)35(44)45/h2-15,22,29,33,39H,16-21H2,1H3,(H,44,45)(H,40,41,42).

What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?

4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 784.74 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-[2-(methanesulfonamido)ethoxy]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 118916029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).