4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

C46H55ClN6O4S — CID 131976023

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (PubChem CID 131976023) has the molecular formula C46H55ClN6O4S and a molecular weight of 823.50 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]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-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• PubChem CID: 131976023
• Molecular Formula: C46H55ClN6O4S
• Molecular Weight: 823.50 g/mol
• Exact Mass: 822.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3[nH]ccc23)ccc1NCCCN(C)C
• InChI: InChI=1S/C46H55ClN6O4S/c1-32-28-37(15-17-41(32)48-21-7-23-51(4)5)58(55,56)50-45(54)39-16-14-36(29-44(39)57-43-9-6-8-42-38(43)19-22-49-42)53-26-24-52(25-27-53)31-34-18-20-46(2,3)30-40(34)33-10-12-35(47)13-11-33/h6,8-17,19,22,28-29,48-49H,7,18,20-21,23-27,30-31H2,1-5H3,(H,50,54)
• InChIKey: JFAOCVUWYPCJCK-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.50
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-(dimethylamino)propylamino]-3-methylphenyl]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-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide (CID 131976023) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]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-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]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-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3[nH]ccc23)ccc1NCCCN(C)C.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide?

The InChIKey is JFAOCVUWYPCJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN6O4S/c1-32-28-37(15-17-41(32)48-21-7-23-51(4)5)58(55,56)50-45(54)39-16-14-36(29-44(39)57-43-9-6-8-42-38(43)19-22-49-42)53-26-24-52(25-27-53)31-34-18-20-46(2,3)30-40(34)33-10-12-35(47)13-11-33/h6,8-17,19,22,28-29,48-49H,7,18,20-21,23-27,30-31H2,1-5H3,(H,50,54).

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide has a molecular weight of 823.50 g/mol, XLogP of 9.19, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide is sourced from PubChem (CID 131976023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).