4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

C47H54ClN5O7S — CID 131975959

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (PubChem CID 131975959) has the molecular formula C47H54ClN5O7S and a molecular weight of 868.50 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• PubChem CID: 131975959
• Molecular Formula: C47H54ClN5O7S
• Molecular Weight: 868.50 g/mol
• Exact Mass: 867.34
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCCC5CCOCC5)c(NO)c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H54ClN5O7S/c1-47(2)19-14-34(40(30-47)33-6-8-35(48)9-7-33)31-52-21-23-53(24-22-52)36-10-12-39(45(28-36)60-43-5-3-4-41-38(43)15-20-49-41)46(54)51-61(56,57)37-11-13-44(42(29-37)50-55)59-27-18-32-16-25-58-26-17-32/h3-13,15,20,28-29,32,49-50,55H,14,16-19,21-27,30-31H2,1-2H3,(H,51,54)
• InChIKey: RVNNAVUGVNODGD-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 145.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.50
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (CID 131975959) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCCC5CCOCC5)c(NO)c4)c(Oc4cccc5[nH]ccc45)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-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The InChIKey is RVNNAVUGVNODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN5O7S/c1-47(2)19-14-34(40(30-47)33-6-8-35(48)9-7-33)31-52-21-23-53(24-22-52)36-10-12-39(45(28-36)60-43-5-3-4-41-38(43)15-20-49-41)46(54)51-61(56,57)37-11-13-44(42(29-37)50-55)59-27-18-32-16-25-58-26-17-32/h3-13,15,20,28-29,32,49-50,55H,14,16-19,21-27,30-31H2,1-2H3,(H,51,54).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide has a molecular weight of 868.50 g/mol, XLogP of 9.51, 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]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is sourced from PubChem (CID 131975959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).