2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide

C55H69ClN10O5S2 — CID 88948810

About 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide

2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide (PubChem CID 88948810) has the molecular formula C55H69ClN10O5S2 and a molecular weight of 1049.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide
• PubChem CID: 88948810
• Molecular Formula: C55H69ClN10O5S2
• Molecular Weight: 1049.81 g/mol
• Exact Mass: 1048.46
• IUPAC Name: 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide
• SMILES: CC1=C(C(=O)NCCCN2CCN(C)CC2)C(c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)C(c2ccc(Cl)cc2)N1C
• InChI: InChI=1S/C55H69ClN10O5S2/c1-40-52(55(67)57-26-10-27-63-31-29-61(4)30-32-63)53(54(62(40)5)41-15-17-43(56)18-16-41)42-11-9-12-47(37-42)65-35-33-64(34-36-65)46-21-19-44(20-22-46)59-73(70,71)49-23-24-50(51(38-49)66(68)69)58-45(25-28-60(2)3)39-72-48-13-7-6-8-14-48/h6-9,11-24,37-38,45,53-54,58-59H,10,25-36,39H2,1-5H3,(H,57,67)/t45-,53?,54?/m1/s1
• InChIKey: XWGUFLDFROIGPD-GKDPZVNISA-N
• XLogP: 8.70
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.81
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide (CID 88948810) is 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide is CC1=C(C(=O)NCCCN2CCN(C)CC2)C(c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)C(c2ccc(Cl)cc2)N1C.

What is the InChIKey of 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide?

The InChIKey is XWGUFLDFROIGPD-GKDPZVNISA-N. The full InChI is InChI=1S/C55H69ClN10O5S2/c1-40-52(55(67)57-26-10-27-63-31-29-61(4)30-32-63)53(54(62(40)5)41-15-17-43(56)18-16-41)42-11-9-12-47(37-42)65-35-33-64(34-36-65)46-21-19-44(20-22-46)59-73(70,71)49-23-24-50(51(38-49)66(68)69)58-45(25-28-60(2)3)39-72-48-13-7-6-8-14-48/h6-9,11-24,37-38,45,53-54,58-59H,10,25-36,39H2,1-5H3,(H,57,67)/t45-,53?,54?/m1/s1.

What are the key properties of 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide?

2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide has a molecular weight of 1049.81 g/mol, XLogP of 8.70, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydropyrrole-4-carboxamide is sourced from PubChem (CID 88948810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).