[4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate

C46H52ClN6O11PS — CID 54755129

About [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate

[4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate (PubChem CID 54755129) has the molecular formula C46H52ClN6O11PS and a molecular weight of 963.45 g/mol. Its IUPAC name is [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate
• PubChem CID: 54755129
• Molecular Formula: C46H52ClN6O11PS
• Molecular Weight: 963.45 g/mol
• Exact Mass: 962.28
• IUPAC Name: [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCC(OP(=O)(O)O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H52ClN6O11PS/c1-46(2)17-15-33(40(26-46)31-5-7-34(47)8-6-31)28-51-19-21-52(22-20-51)35-9-13-39(43(24-35)63-37-23-32-16-18-48-44(32)49-27-37)45(54)50-66(60,61)38-12-14-42(41(25-38)53(55)56)62-29-30-3-10-36(11-4-30)64-65(57,58)59/h5-9,12-14,16,18,23-25,27,30,36H,3-4,10-11,15,17,19-22,26,28-29H2,1-2H3,(H,48,49)(H,50,54)(H2,57,58,59)
• InChIKey: XTHSMUGAWMQKFE-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 226.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.45
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate?

The IUPAC name of [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate (CID 54755129) is [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate?

The canonical SMILES for [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCC(OP(=O)(O)O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate?

The InChIKey is XTHSMUGAWMQKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClN6O11PS/c1-46(2)17-15-33(40(26-46)31-5-7-34(47)8-6-31)28-51-19-21-52(22-20-51)35-9-13-39(43(24-35)63-37-23-32-16-18-48-44(32)49-27-37)45(54)50-66(60,61)38-12-14-42(41(25-38)53(55)56)62-29-30-3-10-36(11-4-30)64-65(57,58)59/h5-9,12-14,16,18,23-25,27,30,36H,3-4,10-11,15,17,19-22,26,28-29H2,1-2H3,(H,48,49)(H,50,54)(H2,57,58,59).

What are the key properties of [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate?

[4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate has a molecular weight of 963.45 g/mol, XLogP of 8.87, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[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-nitrophenoxy]methyl]cyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 54755129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).