methyl 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]pyrrolidine-1-sulfonate

C45H51ClN8O9S2 — CID 164852469

About methyl 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]pyrrolidine-1-sulfonate

methyl 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]pyrrolidine-1-sulfonate (PubChem CID 164852469) has the molecular formula C45H51ClN8O9S2 and a molecular weight of 947.54 g/mol. Its IUPAC name is methyl 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]pyrrolidine-1-sulfonate.

Molecular Properties

• Compound Name: methyl 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]pyrrolidine-1-sulfonate
• PubChem CID: 164852469
• Molecular Formula: C45H51ClN8O9S2
• Molecular Weight: 947.54 g/mol
• Exact Mass: 946.29
• IUPAC Name: methyl 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]pyrrolidine-1-sulfonate
• SMILES: COS(=O)(=O)N1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C45H51ClN8O9S2/c1-45(2)15-12-33(39(25-45)31-4-6-34(46)7-5-31)29-51-18-20-52(21-19-51)35-8-10-38(42(23-35)63-36-22-32-13-16-47-43(32)49-27-36)44(55)50-64(58,59)37-9-11-40(41(24-37)54(56)57)48-26-30-14-17-53(28-30)65(60,61)62-3/h4-11,13,16,22-24,27,30,48H,12,14-15,17-21,25-26,28-29H2,1-3H3,(H,47,49)(H,50,55)
• InChIKey: YNTKJHYPRYKKTQ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 209.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.54
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
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 methyl 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]pyrrolidine-1-sulfonate?

The IUPAC name of methyl 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]pyrrolidine-1-sulfonate (CID 164852469) is methyl 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]pyrrolidine-1-sulfonate.

What is the SMILES notation for methyl 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]pyrrolidine-1-sulfonate?

The canonical SMILES for methyl 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]pyrrolidine-1-sulfonate is COS(=O)(=O)N1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.

What is the InChIKey of methyl 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]pyrrolidine-1-sulfonate?

The InChIKey is YNTKJHYPRYKKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN8O9S2/c1-45(2)15-12-33(39(25-45)31-4-6-34(46)7-5-31)29-51-18-20-52(21-19-51)35-8-10-38(42(23-35)63-36-22-32-13-16-47-43(32)49-27-36)44(55)50-64(58,59)37-9-11-40(41(24-37)54(56)57)48-26-30-14-17-53(28-30)65(60,61)62-3/h4-11,13,16,22-24,27,30,48H,12,14-15,17-21,25-26,28-29H2,1-3H3,(H,47,49)(H,50,55).

What are the key properties of methyl 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]pyrrolidine-1-sulfonate?

methyl 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]pyrrolidine-1-sulfonate has a molecular weight of 947.54 g/mol, XLogP of 7.45, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]pyrrolidine-1-sulfonate is sourced from PubChem (CID 164852469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).