[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium

C46H52ClN6O6S+ — CID 58278187

About [5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium

[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium (PubChem CID 58278187) has the molecular formula C46H52ClN6O6S+ and a molecular weight of 852.48 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-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium.

Molecular Properties

• Compound Name: [5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium
• PubChem CID: 58278187
• Molecular Formula: C46H52ClN6O6S+
• Molecular Weight: 852.48 g/mol
• Exact Mass: 851.34
• IUPAC Name: [5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CCC5CCOCC5)c([NH+]=O)c4)c(Oc4cc5cc[nH]c5cn4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H51ClN6O6S/c1-46(2)17-13-35(40(28-46)32-5-8-36(47)9-6-32)30-52-19-21-53(22-20-52)37-10-12-39(43(26-37)59-44-25-34-14-18-48-42(34)29-49-44)45(54)51-60(56,57)38-11-7-33(41(27-38)50-55)4-3-31-15-23-58-24-16-31/h5-12,14,18,25-27,29,31,48H,3-4,13,15-17,19-24,28,30H2,1-2H3,(H,51,54)/p+1
• InChIKey: OZJOULFRWDLFOI-UHFFFAOYSA-O
• XLogP: 7.75
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.48
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium?

The IUPAC name of [5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium (CID 58278187) is [5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium.

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-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium?

The canonical SMILES for [5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CCC5CCOCC5)c([NH+]=O)c4)c(Oc4cc5cc[nH]c5cn4)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-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium?

The InChIKey is OZJOULFRWDLFOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H51ClN6O6S/c1-46(2)17-13-35(40(28-46)32-5-8-36(47)9-6-32)30-52-19-21-53(22-20-52)37-10-12-39(43(26-37)59-44-25-34-14-18-48-42(34)29-49-44)45(54)51-60(56,57)38-11-7-33(41(27-38)50-55)4-3-31-15-23-58-24-16-31/h5-12,14,18,25-27,29,31,48H,3-4,13,15-17,19-24,28,30H2,1-2H3,(H,51,54)/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-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium?

[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium has a molecular weight of 852.48 g/mol, XLogP of 7.75, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-c]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-[2-(oxan-4-yl)ethyl]phenyl]-oxoazanium is sourced from PubChem (CID 58278187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).