2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C46H50Cl2N6O7S — CID 87315553

About 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 87315553) has the molecular formula C46H50Cl2N6O7S and a molecular weight of 901.91 g/mol. Its IUPAC name is 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 87315553
• Molecular Formula: C46H50Cl2N6O7S
• Molecular Weight: 901.91 g/mol
• Exact Mass: 900.28
• IUPAC Name: 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H50Cl2N6O7S/c1-46(2)15-11-33(38(27-46)31-3-5-34(47)6-4-31)29-52-17-19-53(20-18-52)35-7-9-37(43(24-35)61-44-23-32-12-16-49-41(32)26-39(44)48)45(55)51-62(58,59)36-8-10-40(42(25-36)54(56)57)50-28-30-13-21-60-22-14-30/h3-10,12,16,23-26,30,49-50H,11,13-15,17-22,27-29H2,1-2H3,(H,51,55)
• InChIKey: IKSVLEKRPFPKFN-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 159.14 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	901.91
LogP ≤ 5	9.92
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 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 87315553) is 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is IKSVLEKRPFPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50Cl2N6O7S/c1-46(2)15-11-33(38(27-46)31-3-5-34(47)6-4-31)29-52-17-19-53(20-18-52)35-7-9-37(43(24-35)61-44-23-32-12-16-49-41(32)26-39(44)48)45(55)51-62(58,59)36-8-10-40(42(25-36)54(56)57)50-28-30-13-21-60-22-14-30/h3-10,12,16,23-26,30,49-50H,11,13-15,17-22,27-29H2,1-2H3,(H,51,55).

What are the key properties of 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 901.91 g/mol, XLogP of 9.92, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 87315553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).