4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide

C47H52ClFN6O7S — CID 67228684

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide (PubChem CID 67228684) has the molecular formula C47H52ClFN6O7S and a molecular weight of 899.49 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide
• PubChem CID: 67228684
• Molecular Formula: C47H52ClFN6O7S
• Molecular Weight: 899.49 g/mol
• Exact Mass: 898.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NC(CO)C5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H52ClFN6O7S/c1-47(2)15-11-33(38(27-47)30-3-5-34(48)6-4-30)28-53-17-19-54(20-18-53)35-7-9-37(44(24-35)62-45-23-32-12-16-50-41(32)26-39(45)49)46(57)52-63(60)36-8-10-40(43(25-36)55(58)59)51-42(29-56)31-13-21-61-22-14-31/h3-10,12,16,23-26,31,42,50-51,56H,11,13-15,17-22,27-29H2,1-2H3,(H,52,57)
• InChIKey: UNDCWKZHDKMDBX-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 162.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.49
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
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]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide (CID 67228684) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NC(CO)C5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)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]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide?

The InChIKey is UNDCWKZHDKMDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClFN6O7S/c1-47(2)15-11-33(38(27-47)30-3-5-34(48)6-4-30)28-53-17-19-54(20-18-53)35-7-9-37(44(24-35)62-45-23-32-12-16-50-41(32)26-39(45)49)46(57)52-63(60)36-8-10-40(43(25-36)55(58)59)51-42(29-56)31-13-21-61-22-14-31/h3-10,12,16,23-26,31,42,50-51,56H,11,13-15,17-22,27-29H2,1-2H3,(H,52,57).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide has a molecular weight of 899.49 g/mol, XLogP of 9.10, 14 rotatable bonds, 4 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]-2-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-3-nitrophenyl]sulfinylbenzamide is sourced from PubChem (CID 67228684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).