5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide

C44H47ClN8O3S2 — CID 66909813

About 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide

5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide (PubChem CID 66909813) has the molecular formula C44H47ClN8O3S2 and a molecular weight of 835.50 g/mol. Its IUPAC name is 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide
• PubChem CID: 66909813
• Molecular Formula: C44H47ClN8O3S2
• Molecular Weight: 835.50 g/mol
• Exact Mass: 834.29
• IUPAC Name: 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide
• SMILES: CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1C(N)=O
• InChI: InChI=1S/C44H47ClN8O3S2/c1-51(2)20-19-34(29-57-36-11-7-4-8-12-36)49-41-18-15-37(27-40(41)43(46)54)58(55,56)50-44-39-17-14-35(26-42(39)47-30-48-44)53-23-21-52(22-24-53)28-32-25-33(45)13-16-38(32)31-9-5-3-6-10-31/h3-18,25-27,30,34,49H,19-24,28-29H2,1-2H3,(H2,46,54)(H,47,48,50)
• InChIKey: YOKBXXOABQQYHV-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 136.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.50
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide?

The IUPAC name of 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide (CID 66909813) is 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide.

What is the SMILES notation for 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide?

The canonical SMILES for 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5cc(Cl)ccc5-c5ccccc5)CC4)ccc23)cc1C(N)=O.

What is the InChIKey of 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide?

The InChIKey is YOKBXXOABQQYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClN8O3S2/c1-51(2)20-19-34(29-57-36-11-7-4-8-12-36)49-41-18-15-37(27-40(41)43(46)54)58(55,56)50-44-39-17-14-35(26-42(39)47-30-48-44)53-23-21-52(22-24-53)28-32-25-33(45)13-16-38(32)31-9-5-3-6-10-31/h3-18,25-27,30,34,49H,19-24,28-29H2,1-2H3,(H2,46,54)(H,47,48,50).

What are the key properties of 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide?

5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide has a molecular weight of 835.50 g/mol, XLogP of 7.70, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzamide is sourced from PubChem (CID 66909813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).