5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

C45H47ClN7O4PS — CID 135266219

About 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (PubChem CID 135266219) has the molecular formula C45H47ClN7O4PS and a molecular weight of 848.41 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
• PubChem CID: 135266219
• Molecular Formula: C45H47ClN7O4PS
• Molecular Weight: 848.41 g/mol
• Exact Mass: 847.28
• IUPAC Name: 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
• SMILES: CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NP(C)Oc5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
• InChI: InChI=1S/C45H47ClN7O4PS/c1-31-42(45(54)47-2)43(44(50(31)3)32-13-15-34(46)16-14-32)33-9-8-10-37(29-33)52-26-24-51(25-27-52)36-19-17-35(18-20-36)49-58(4)57-38-21-22-40(41(30-38)53(55)56)48-23-28-59-39-11-6-5-7-12-39/h5-22,29-30,48-49H,23-28H2,1-4H3,(H,47,54)
• InChIKey: AGBLFBAVHAJWQF-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 116.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.41
LogP ≤ 5	10.55
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (CID 135266219) is 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NP(C)Oc5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C.

What is the InChIKey of 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?

The InChIKey is AGBLFBAVHAJWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClN7O4PS/c1-31-42(45(54)47-2)43(44(50(31)3)32-13-15-34(46)16-14-32)33-9-8-10-37(29-33)52-26-24-51(25-27-52)36-19-17-35(18-20-36)49-58(4)57-38-21-22-40(41(30-38)53(55)56)48-23-28-59-39-11-6-5-7-12-39/h5-22,29-30,48-49H,23-28H2,1-4H3,(H,47,54).

What are the key properties of 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?

5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide has a molecular weight of 848.41 g/mol, XLogP of 10.55, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 135266219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).