4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide

C55H63ClN8O7S2 — CID 135260197

About 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide

4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide (PubChem CID 135260197) has the molecular formula C55H63ClN8O7S2 and a molecular weight of 1047.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
• PubChem CID: 135260197
• Molecular Formula: C55H63ClN8O7S2
• Molecular Weight: 1047.74 g/mol
• Exact Mass: 1046.39
• IUPAC Name: 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
• SMILES: CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3ccc(-c4c(-c5ccc(Cl)cc5)cn(CCC(O)CO)c4C(=O)NCCCN4CCN(C)CC4)cc3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C55H63ClN8O7S2/c1-60(2)30-26-46(39-72-48-8-5-4-6-9-48)58-51-25-24-49(36-52(51)64(68)69)73(70,71)59-45-22-14-41(15-23-45)11-10-40-12-16-43(17-13-40)53-50(42-18-20-44(56)21-19-42)37-63(31-27-47(66)38-65)54(53)55(67)57-28-7-29-62-34-32-61(3)33-35-62/h4-6,8-9,12-25,36-37,46-47,58-59,65-66H,7,26-35,38-39H2,1-3H3,(H,57,67)
• InChIKey: RLOPOKHCGRWVEB-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 185.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.74
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?

The IUPAC name of 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide (CID 135260197) is 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3ccc(-c4c(-c5ccc(Cl)cc5)cn(CCC(O)CO)c4C(=O)NCCCN4CCN(C)CC4)cc3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?

The InChIKey is RLOPOKHCGRWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63ClN8O7S2/c1-60(2)30-26-46(39-72-48-8-5-4-6-9-48)58-51-25-24-49(36-52(51)64(68)69)73(70,71)59-45-22-14-41(15-23-45)11-10-40-12-16-43(17-13-40)53-50(42-18-20-44(56)21-19-42)37-63(31-27-47(66)38-65)54(53)55(67)57-28-7-29-62-34-32-61(3)33-35-62/h4-6,8-9,12-25,36-37,46-47,58-59,65-66H,7,26-35,38-39H2,1-3H3,(H,57,67).

What are the key properties of 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide?

4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 1047.74 g/mol, XLogP of 8.22, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 135260197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).