4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide

C48H58ClN7O4S — CID 131976141

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide (PubChem CID 131976141) has the molecular formula C48H58ClN7O4S and a molecular weight of 864.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide
• PubChem CID: 131976141
• Molecular Formula: C48H58ClN7O4S
• Molecular Weight: 864.56 g/mol
• Exact Mass: 863.40
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3[nH]ccc3c2)ccc1NCCN1CCN(C)CC1
• InChI: InChI=1S/C48H58ClN7O4S/c1-34-29-41(11-14-44(34)51-19-20-54-23-21-53(4)22-24-54)61(58,59)52-47(57)42-12-9-39(31-46(42)60-40-10-13-45-36(30-40)16-18-50-45)56-27-25-55(26-28-56)33-37-15-17-48(2,3)32-43(37)35-5-7-38(49)8-6-35/h5-14,16,18,29-31,50-51H,15,17,19-28,32-33H2,1-4H3,(H,52,57)
• InChIKey: WWIOVHLWYOYWRG-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 113.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.56
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide (CID 131976141) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3[nH]ccc3c2)ccc1NCCN1CCN(C)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide?

The InChIKey is WWIOVHLWYOYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClN7O4S/c1-34-29-41(11-14-44(34)51-19-20-54-23-21-53(4)22-24-54)61(58,59)52-47(57)42-12-9-39(31-46(42)60-40-10-13-45-36(30-40)16-18-50-45)56-27-25-55(26-28-56)33-37-15-17-48(2,3)32-43(37)35-5-7-38(49)8-6-35/h5-14,16,18,29-31,50-51H,15,17,19-28,32-33H2,1-4H3,(H,52,57).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide has a molecular weight of 864.56 g/mol, XLogP of 8.49, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).