[5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium

C45H53ClN7O7S+ — CID 168928279

About [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium

[5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium (PubChem CID 168928279) has the molecular formula C45H53ClN7O7S+ and a molecular weight of 871.48 g/mol. Its IUPAC name is [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium.

Molecular Properties

• Compound Name: [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium
• PubChem CID: 168928279
• Molecular Formula: C45H53ClN7O7S+
• Molecular Weight: 871.48 g/mol
• Exact Mass: 870.34
• IUPAC Name: [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c(N(O)[OH2+])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H52ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48,55-56H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)/p+1
• InChIKey: XXIBEQHHENXYCO-UHFFFAOYSA-O
• XLogP: 7.59
• TPSA: 175.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.48
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium?

The IUPAC name of [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium (CID 168928279) is [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium.

What is the SMILES notation for [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium?

The canonical SMILES for [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c(N(O)[OH2+])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium?

The InChIKey is XXIBEQHHENXYCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H52ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48,55-56H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)/p+1.

What are the key properties of [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium?

[5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium has a molecular weight of 871.48 g/mol, XLogP of 7.59, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium is sourced from PubChem (CID 168928279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).