N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide

C43H44ClN9O2S2 — CID 67118620

About N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide (PubChem CID 67118620) has the molecular formula C43H44ClN9O2S2 and a molecular weight of 818.47 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide
• PubChem CID: 67118620
• Molecular Formula: C43H44ClN9O2S2
• Molecular Weight: 818.47 g/mol
• Exact Mass: 817.27
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)n1nnc2cc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)ccc21
• InChI: InChI=1S/C43H44ClN9O2S2/c1-50(2)21-20-35(29-56-36-9-4-3-5-10-36)53-42-19-17-37(27-41(42)47-49-53)57(54,55)48-43-39-18-16-34(26-40(39)45-30-46-43)52-24-22-51(23-25-52)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,35H,20-25,28-29H2,1-2H3,(H,45,46,48)/t35-/m1/s1
• InChIKey: SQARENIXDUIKRI-PGUFJCEWSA-N
• XLogP: 8.10
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.47
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide?

The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide (CID 67118620) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide.

What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide?

The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide is CN(C)CC[C@H](CSc1ccccc1)n1nnc2cc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)ccc21.

What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide?

The InChIKey is SQARENIXDUIKRI-PGUFJCEWSA-N. The full InChI is InChI=1S/C43H44ClN9O2S2/c1-50(2)21-20-35(29-56-36-9-4-3-5-10-36)53-42-19-17-37(27-41(42)47-49-53)57(54,55)48-43-39-18-16-34(26-40(39)45-30-46-43)52-24-22-51(23-25-52)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,35H,20-25,28-29H2,1-2H3,(H,45,46,48)/t35-/m1/s1.

What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide?

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide has a molecular weight of 818.47 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-1-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]benzotriazole-5-sulfonamide is sourced from PubChem (CID 67118620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).