4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C43H46ClN7O7S — CID 86267542

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 86267542) has the molecular formula C43H46ClN7O7S and a molecular weight of 840.40 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 86267542
• Molecular Formula: C43H46ClN7O7S
• Molecular Weight: 840.40 g/mol
• Exact Mass: 839.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C43H46ClN7O7S/c1-43(2)13-11-31(37(26-43)29-3-5-32(44)6-4-29)28-48-15-17-49(18-16-48)33-7-9-36(40(24-33)58-34-23-30-12-14-45-41(30)46-27-34)42(52)47-59(55,56)35-8-10-38(39(25-35)51(53)54)50-19-21-57-22-20-50/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,45,46)(H,47,52)
• InChIKey: ZNBLJJFRNDXVLQ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 163.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.40
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 86267542) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ZNBLJJFRNDXVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClN7O7S/c1-43(2)13-11-31(37(26-43)29-3-5-32(44)6-4-29)28-48-15-17-49(18-16-48)33-7-9-36(40(24-33)58-34-23-30-12-14-45-41(30)46-27-34)42(52)47-59(55,56)35-8-10-38(39(25-35)51(53)54)50-19-21-57-22-20-50/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,45,46)(H,47,52).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 840.40 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 86267542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).