3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide

C45H50ClN7O2S2 — CID 135266379

About 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide

3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide (PubChem CID 135266379) has the molecular formula C45H50ClN7O2S2 and a molecular weight of 820.53 g/mol. Its IUPAC name is 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
• PubChem CID: 135266379
• Molecular Formula: C45H50ClN7O2S2
• Molecular Weight: 820.53 g/mol
• Exact Mass: 819.32
• IUPAC Name: 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1N
• InChI: InChI=1S/C45H50ClN7O2S2/c1-50(2)23-22-37(32-56-40-10-5-4-6-11-40)48-45-21-20-41(29-44(45)47)57(54,55)49-36-16-18-38(19-17-36)52-24-26-53(27-25-52)39-9-7-8-34(28-39)43-31-51(3)30-42(43)33-12-14-35(46)15-13-33/h4-21,28-31,37,48-49H,22-27,32,47H2,1-3H3/t37-/m1/s1
• InChIKey: QGDLKRLAASBBDL-DIPNUNPCSA-N
• XLogP: 9.25
• TPSA: 98.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.53
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide?

The IUPAC name of 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide (CID 135266379) is 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide.

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

The canonical SMILES for 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1N.

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

The InChIKey is QGDLKRLAASBBDL-DIPNUNPCSA-N. The full InChI is InChI=1S/C45H50ClN7O2S2/c1-50(2)23-22-37(32-56-40-10-5-4-6-11-40)48-45-21-20-41(29-44(45)47)57(54,55)49-36-16-18-38(19-17-36)52-24-26-53(27-25-52)39-9-7-8-34(28-39)43-31-51(3)30-42(43)33-12-14-35(46)15-13-33/h4-21,28-31,37,48-49H,22-27,32,47H2,1-3H3/t37-/m1/s1.

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

3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide has a molecular weight of 820.53 g/mol, XLogP of 9.25, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 135266379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).