[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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate

C46H52ClN8O8S2- — CID 137355390

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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate

[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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate (PubChem CID 137355390) has the molecular formula C46H52ClN8O8S2- and a molecular weight of 944.56 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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate.

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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate
• PubChem CID: 137355390
• Molecular Formula: C46H52ClN8O8S2-
• Molecular Weight: 944.56 g/mol
• Exact Mass: 943.30
• 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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCN(CS(=O)[O-])CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H53ClN8O8S2/c1-46(2)15-11-34(40(26-46)32-3-5-35(47)6-4-32)29-52-19-21-54(22-20-52)36-7-9-39(43(24-36)63-37-23-33-12-16-48-44(33)50-28-37)45(56)51-65(61,62)38-8-10-41(42(25-38)55(57)58)49-27-31-13-17-53(18-14-31)30-64(59)60/h3-10,12,16,23-25,28,31,49H,11,13-15,17-22,26-27,29-30H2,1-2H3,(H,48,50)(H,51,56)(H,59,60)/p-1
• InChIKey: BHXUNUWDHVTYMR-UHFFFAOYSA-M
• XLogP: 7.78
• TPSA: 206.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.56
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate?

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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate (CID 137355390) 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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate.

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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate?

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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCN(CS(=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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate?

The InChIKey is BHXUNUWDHVTYMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H53ClN8O8S2/c1-46(2)15-11-34(40(26-46)32-3-5-35(47)6-4-32)29-52-19-21-54(22-20-52)36-7-9-39(43(24-36)63-37-23-33-12-16-48-44(33)50-28-37)45(56)51-65(61,62)38-8-10-41(42(25-38)55(57)58)49-27-31-13-17-53(18-14-31)30-64(59)60/h3-10,12,16,23-25,28,31,49H,11,13-15,17-22,26-27,29-30H2,1-2H3,(H,48,50)(H,51,56)(H,59,60)/p-1.

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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate?

[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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate has a molecular weight of 944.56 g/mol, XLogP of 7.78, 15 rotatable bonds, 3 hydrogen bond donors, and 13 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-nitroanilino]methyl]piperidin-1-yl]methanesulfinate is sourced from PubChem (CID 137355390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).