4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide

C47H54ClN7O6S — CID 164703441

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide (PubChem CID 164703441) has the molecular formula C47H54ClN7O6S and a molecular weight of 880.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
• PubChem CID: 164703441
• Molecular Formula: C47H54ClN7O6S
• Molecular Weight: 880.51 g/mol
• Exact Mass: 879.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
• SMILES: C[C@H](c1cnc2[nH]ccc2c1)c1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C47H54ClN7O6S/c1-31(36-24-34-13-17-49-45(34)51-29-36)41-25-38(54-20-18-53(19-21-54)30-35-12-16-47(2,3)27-42(35)33-4-6-37(48)7-5-33)8-10-40(41)46(56)52-62(59,60)39-9-11-43(44(26-39)55(57)58)50-28-32-14-22-61-23-15-32/h4-11,13,17,24-26,29,31-32,50H,12,14-16,18-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-/m1/s1
• InChIKey: ZNJRGRXNAMIYNJ-WJOKGBTCSA-N
• XLogP: 9.02
• TPSA: 162.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.51
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide (CID 164703441) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide is C[C@H](c1cnc2[nH]ccc2c1)c1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?

The InChIKey is ZNJRGRXNAMIYNJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C47H54ClN7O6S/c1-31(36-24-34-13-17-49-45(34)51-29-36)41-25-38(54-20-18-53(19-21-54)30-35-12-16-47(2,3)27-42(35)33-4-6-37(48)7-5-33)8-10-40(41)46(56)52-62(59,60)39-9-11-43(44(26-39)55(57)58)50-28-32-14-22-61-23-15-32/h4-11,13,17,24-26,29,31-32,50H,12,14-16,18-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide has a molecular weight of 880.51 g/mol, XLogP of 9.02, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide is sourced from PubChem (CID 164703441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).