tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate

C52H61ClN8O8S2 — CID 170329317

About tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 170329317) has the molecular formula C52H61ClN8O8S2 and a molecular weight of 1025.69 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 170329317
• Molecular Formula: C52H61ClN8O8S2
• Molecular Weight: 1025.69 g/mol
• Exact Mass: 1024.37
• IUPAC Name: tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate
• SMILES: CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4cc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C52H61ClN8O8S2/c1-52(2,3)69-51(64)60-31-29-59(30-32-60)50(63)39-15-21-46(37-11-16-41(53)17-12-37)40(33-39)35-57-25-27-58(28-26-57)43-18-13-38(14-19-43)49(62)55-71(67,68)45-20-22-47(48(34-45)61(65)66)54-42(23-24-56(4)5)36-70-44-9-7-6-8-10-44/h6-22,33-34,42,54H,23-32,35-36H2,1-5H3,(H,55,62)
• InChIKey: JPEFHEYDLAGNLO-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 177.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.69
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate (CID 170329317) is tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4cc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is JPEFHEYDLAGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61ClN8O8S2/c1-52(2,3)69-51(64)60-31-29-59(30-32-60)50(63)39-15-21-46(37-11-16-41(53)17-12-37)40(33-39)35-57-25-27-58(28-26-57)43-18-13-38(14-19-43)49(62)55-71(67,68)45-20-22-47(48(34-45)61(65)66)54-42(23-24-56(4)5)36-70-44-9-7-6-8-10-44/h6-22,33-34,42,54H,23-32,35-36H2,1-5H3,(H,55,62).

What are the key properties of tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate?

tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 1025.69 g/mol, XLogP of 8.57, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170329317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).