N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide

C46H48ClN7O5S2 — CID 67118767

About N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 67118767) has the molecular formula C46H48ClN7O5S2 and a molecular weight of 878.52 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
• PubChem CID: 67118767
• Molecular Formula: C46H48ClN7O5S2
• Molecular Weight: 878.52 g/mol
• Exact Mass: 877.28
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCC(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1NC(CCN1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C46H48ClN7O5S2/c47-36-12-10-34(11-13-36)41-9-5-4-6-35(41)28-33-18-22-53(23-19-33)38-14-16-42-44(29-38)48-32-49-46(42)51-61(57,58)40-15-17-43(45(30-40)54(55)56)50-37(20-21-52-24-26-59-27-25-52)31-60-39-7-2-1-3-8-39/h1-17,29-30,32-33,37,50H,18-28,31H2,(H,48,49,51)
• InChIKey: CRLSORRPTRXGMP-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 142.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.52
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide (CID 67118767) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCC(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1NC(CCN1CCOCC1)CSc1ccccc1.

What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

The InChIKey is CRLSORRPTRXGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48ClN7O5S2/c47-36-12-10-34(11-13-36)41-9-5-4-6-35(41)28-33-18-22-53(23-19-33)38-14-16-42-44(29-38)48-32-49-46(42)51-61(57,58)40-15-17-43(45(30-40)54(55)56)50-37(20-21-52-24-26-59-27-25-52)31-60-39-7-2-1-3-8-39/h1-17,29-30,32-33,37,50H,18-28,31H2,(H,48,49,51).

What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 878.52 g/mol, XLogP of 9.41, 16 rotatable bonds, 2 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]piperidin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67118767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).