tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate

C48H55ClN8O8S — CID 87279745

About tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate (PubChem CID 87279745) has the molecular formula C48H55ClN8O8S and a molecular weight of 939.54 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate
• PubChem CID: 87279745
• Molecular Formula: C48H55ClN8O8S
• Molecular Weight: 939.54 g/mol
• Exact Mass: 938.36
• IUPAC Name: tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C(=O)OC(C)(C)C)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H55ClN8O8S/c1-47(2,3)65-46(59)56-28-31(29-56)26-51-41-13-11-38(24-42(41)57(60)61)66(62,63)53-45(58)39-12-10-36(23-43(39)64-37-22-33-15-17-50-44(33)52-27-37)55-20-18-54(19-21-55)30-34-14-16-48(4,5)25-40(34)32-6-8-35(49)9-7-32/h6-13,15,17,22-24,27,31,51H,14,16,18-21,25-26,28-30H2,1-5H3,(H,50,52)(H,53,58)
• InChIKey: NZJCTQJZAXESNP-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 192.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.54
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate (CID 87279745) is tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C(=O)OC(C)(C)C)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate?

The InChIKey is NZJCTQJZAXESNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55ClN8O8S/c1-47(2,3)65-46(59)56-28-31(29-56)26-51-41-13-11-38(24-42(41)57(60)61)66(62,63)53-45(58)39-12-10-36(23-43(39)64-37-22-33-15-17-50-44(33)52-27-37)55-20-18-54(19-21-55)30-34-14-16-48(4,5)25-40(34)32-6-8-35(49)9-7-32/h6-13,15,17,22-24,27,31,51H,14,16,18-21,25-26,28-30H2,1-5H3,(H,50,52)(H,53,58).

What are the key properties of tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate has a molecular weight of 939.54 g/mol, XLogP of 9.10, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 87279745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).