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

C39H38ClFN6O6S — CID 141475771

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-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-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 141475771) has the molecular formula C39H38ClFN6O6S and a molecular weight of 773.29 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-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-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 141475771
• Molecular Formula: C39H38ClFN6O6S
• Molecular Weight: 773.29 g/mol
• Exact Mass: 772.22
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-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(F)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C39H38ClFN6O6S/c1-39(2)13-11-27(33(22-39)25-3-5-28(40)6-4-25)24-45-15-17-46(18-16-45)29-7-9-32(36(20-29)53-30-19-26-12-14-42-37(26)43-23-30)38(48)44-54(51,52)31-8-10-34(41)35(21-31)47(49)50/h3-10,12,14,19-21,23H,11,13,15-18,22,24H2,1-2H3,(H,42,43)(H,44,48)
• InChIKey: SZHZRCGLWQXEBE-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 150.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.29
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-fluoro-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-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 141475771) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-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-fluoro-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-fluoro-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(F)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-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is SZHZRCGLWQXEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClFN6O6S/c1-39(2)13-11-27(33(22-39)25-3-5-28(40)6-4-25)24-45-15-17-46(18-16-45)29-7-9-32(36(20-29)53-30-19-26-12-14-42-37(26)43-23-30)38(48)44-54(51,52)31-8-10-34(41)35(21-31)47(49)50/h3-10,12,14,19-21,23H,11,13,15-18,22,24H2,1-2H3,(H,42,43)(H,44,48).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-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-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 773.29 g/mol, XLogP of 7.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 141475771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).