4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide

C47H51ClN8O6S — CID 67225746

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide (PubChem CID 67225746) has the molecular formula C47H51ClN8O6S and a molecular weight of 891.50 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide
• PubChem CID: 67225746
• Molecular Formula: C47H51ClN8O6S
• Molecular Weight: 891.50 g/mol
• Exact Mass: 890.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C#N)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H51ClN8O6S/c1-47(2)19-18-34(39(26-47)33-10-12-35(48)13-11-33)30-54-20-22-55(23-21-54)36-14-16-38(45(24-36)62-44-5-3-4-41-40(44)29-51-52-41)46(57)53-63(60,61)37-15-17-42(43(25-37)56(58)59)50-28-32-8-6-31(27-49)7-9-32/h3-5,10-17,24-25,29,31-32,50H,6-9,18-23,26,28,30H2,1-2H3,(H,51,52)(H,53,57)
• InChIKey: SUOLTGLKSLFNPU-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 186.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.50
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
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-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide (CID 67225746) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C#N)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ncc45)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-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide?

The InChIKey is SUOLTGLKSLFNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51ClN8O6S/c1-47(2)19-18-34(39(26-47)33-10-12-35(48)13-11-33)30-54-20-22-55(23-21-54)36-14-16-38(45(24-36)62-44-5-3-4-41-40(44)29-51-52-41)46(57)53-63(60,61)37-15-17-42(43(25-37)56(58)59)50-28-32-8-6-31(27-49)7-9-32/h3-5,10-17,24-25,29,31-32,50H,6-9,18-23,26,28,30H2,1-2H3,(H,51,52)(H,53,57).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide has a molecular weight of 891.50 g/mol, XLogP of 9.56, 13 rotatable bonds, 3 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-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide is sourced from PubChem (CID 67225746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).