N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide

C49H56ClN7O4S2 — CID 138494098

About N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide

N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide (PubChem CID 138494098) has the molecular formula C49H56ClN7O4S2 and a molecular weight of 906.62 g/mol. Its IUPAC name is N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide
• PubChem CID: 138494098
• Molecular Formula: C49H56ClN7O4S2
• Molecular Weight: 906.62 g/mol
• Exact Mass: 905.35
• IUPAC Name: N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide
• SMILES: CCCCn1c(C)c(O)c(-c2cccc(N3CCN(c4ccc(NS(=O)c5cc([N+](=O)[O-])ccc5NC(CCN(C)C)CSc5ccccc5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C49H56ClN7O4S2/c1-5-6-26-56-35(2)49(58)47(48(56)36-15-17-38(50)18-16-36)37-11-10-12-42(32-37)55-30-28-54(29-31-55)41-21-19-39(20-22-41)52-63(61)46-33-43(57(59)60)23-24-45(46)51-40(25-27-53(3)4)34-62-44-13-8-7-9-14-44/h7-24,32-33,40,51-52,58H,5-6,25-31,34H2,1-4H3
• InChIKey: XGEQGLYTMDXFEV-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 119.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.62
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide?

The IUPAC name of N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide (CID 138494098) is N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide.

What is the SMILES notation for N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide?

The canonical SMILES for N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide is CCCCn1c(C)c(O)c(-c2cccc(N3CCN(c4ccc(NS(=O)c5cc([N+](=O)[O-])ccc5NC(CCN(C)C)CSc5ccccc5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide?

The InChIKey is XGEQGLYTMDXFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN7O4S2/c1-5-6-26-56-35(2)49(58)47(48(56)36-15-17-38(50)18-16-36)37-11-10-12-42(32-37)55-30-28-54(29-31-55)41-21-19-39(20-22-41)52-63(61)46-33-43(57(59)60)23-24-45(46)51-40(25-27-53(3)4)34-62-44-13-8-7-9-14-44/h7-24,32-33,40,51-52,58H,5-6,25-31,34H2,1-4H3.

What are the key properties of N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide?

N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide has a molecular weight of 906.62 g/mol, XLogP of 11.18, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[1-butyl-2-(4-chlorophenyl)-4-hydroxy-5-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitrobenzenesulfinamide is sourced from PubChem (CID 138494098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).