[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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid

C45H50ClN6O9PS — CID 141475769

About [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid

[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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid (PubChem CID 141475769) has the molecular formula C45H50ClN6O9PS and a molecular weight of 917.42 g/mol. Its IUPAC name is [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid
• PubChem CID: 141475769
• Molecular Formula: C45H50ClN6O9PS
• Molecular Weight: 917.42 g/mol
• Exact Mass: 916.28
• IUPAC Name: [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(P(=O)(O)CC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H50ClN6O9PS/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)28-50-17-19-51(20-18-50)35-7-9-38(41(24-35)61-36-23-32-12-16-47-43(32)48-27-36)44(53)49-63(58,59)37-8-10-42(40(25-37)52(54)55)62(56,57)29-30-13-21-60-22-14-30/h3-10,12,16,23-25,27,30H,11,13-15,17-22,26,28-29H2,1-2H3,(H,47,48)(H,49,53)(H,56,57)
• InChIKey: OTNIVJAWGGEHRK-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 197.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.42
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid?

The IUPAC name of [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid (CID 141475769) is [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid.

What is the SMILES notation for [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid?

The canonical SMILES for [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(P(=O)(O)CC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid?

The InChIKey is OTNIVJAWGGEHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClN6O9PS/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)28-50-17-19-51(20-18-50)35-7-9-38(41(24-35)61-36-23-32-12-16-47-43(32)48-27-36)44(53)49-63(58,59)37-8-10-42(40(25-37)52(54)55)62(56,57)29-30-13-21-60-22-14-30/h3-10,12,16,23-25,27,30H,11,13-15,17-22,26,28-29H2,1-2H3,(H,47,48)(H,49,53)(H,56,57).

What are the key properties of [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid?

[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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid has a molecular weight of 917.42 g/mol, XLogP of 8.14, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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-nitrophenyl]-(oxan-4-ylmethyl)phosphinic acid is sourced from PubChem (CID 141475769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).