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

C45H48ClN9O4S2 — CID 67118696

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

4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 67118696) has the molecular formula C45H48ClN9O4S2 and a molecular weight of 878.53 g/mol. Its IUPAC name is 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• PubChem CID: 67118696
• Molecular Formula: C45H48ClN9O4S2
• Molecular Weight: 878.53 g/mol
• Exact Mass: 877.30
• IUPAC Name: 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
• SMILES: NC1CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C45H48ClN9O4S2/c46-34-12-10-32(11-13-34)40-9-5-4-6-33(40)28-53-22-24-54(25-23-53)37-14-16-41-43(26-37)48-31-49-45(41)51-61(58,59)39-15-17-42(44(27-39)55(56)57)50-36(19-21-52-20-18-35(47)29-52)30-60-38-7-2-1-3-8-38/h1-17,26-27,31,35-36,50H,18-25,28-30,47H2,(H,48,49,51)
• InChIKey: WRKHOSIHWSTJNR-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 162.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.53
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide?

The IUPAC name of 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide (CID 67118696) is 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide.

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

The canonical SMILES for 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is NC1CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2[N+](=O)[O-])C1.

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

The InChIKey is WRKHOSIHWSTJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN9O4S2/c46-34-12-10-32(11-13-34)40-9-5-4-6-33(40)28-53-22-24-54(25-23-53)37-14-16-41-43(26-37)48-31-49-45(41)51-61(58,59)39-15-17-42(44(27-39)55(56)57)50-36(19-21-52-20-18-35(47)29-52)30-60-38-7-2-1-3-8-38/h1-17,26-27,31,35-36,50H,18-25,28-30,47H2,(H,48,49,51).

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

4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide has a molecular weight of 878.53 g/mol, XLogP of 7.98, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67118696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).