[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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate

C45H54ClN6O8PS — CID 131975792

About [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate

[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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate (PubChem CID 131975792) has the molecular formula C45H54ClN6O8PS and a molecular weight of 905.45 g/mol. Its IUPAC name is [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate
• PubChem CID: 131975792
• Molecular Formula: C45H54ClN6O8PS
• Molecular Weight: 905.45 g/mol
• Exact Mass: 904.31
• IUPAC Name: [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC(C)(C)COP(=O)(O)O
• InChI: InChI=1S/C45H54ClN6O8PS/c1-30-22-37(11-13-40(30)49-28-45(4,5)29-59-61(54,55)56)62(57,58)50-43(53)38-12-10-35(24-41(38)60-36-23-32-15-17-47-42(32)48-26-36)52-20-18-51(19-21-52)27-33-14-16-44(2,3)25-39(33)31-6-8-34(46)9-7-31/h6-13,15,17,22-24,26,49H,14,16,18-21,25,27-29H2,1-5H3,(H,47,48)(H,50,53)(H2,54,55,56)
• InChIKey: SNUARIHXTNCUHZ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 186.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.45
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate?

The IUPAC name of [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate (CID 131975792) is [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate.

What is the SMILES notation for [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate?

The canonical SMILES for [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC(C)(C)COP(=O)(O)O.

What is the InChIKey of [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate?

The InChIKey is SNUARIHXTNCUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54ClN6O8PS/c1-30-22-37(11-13-40(30)49-28-45(4,5)29-59-61(54,55)56)62(57,58)50-43(53)38-12-10-35(24-41(38)60-36-23-32-15-17-47-42(32)48-26-36)52-20-18-51(19-21-52)27-33-14-16-44(2,3)25-39(33)31-6-8-34(46)9-7-31/h6-13,15,17,22-24,26,49H,14,16,18-21,25,27-29H2,1-5H3,(H,47,48)(H,50,53)(H2,54,55,56).

What are the key properties of [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate?

[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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate has a molecular weight of 905.45 g/mol, XLogP of 8.77, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate is sourced from PubChem (CID 131975792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).