4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide

C45H51ClN6O4S — CID 131975889

About 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide (PubChem CID 131975889) has the molecular formula C45H51ClN6O4S and a molecular weight of 807.46 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
• PubChem CID: 131975889
• Molecular Formula: C45H51ClN6O4S
• Molecular Weight: 807.46 g/mol
• Exact Mass: 806.34
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2Oc2cccc3[nH]ccc23)ccc1NC1CCN(C)CC1
• InChI: InChI=1S/C45H51ClN6O4S/c1-31-28-37(15-17-41(31)48-35-19-22-50(2)23-20-35)57(54,55)49-45(53)40-16-14-36(29-44(40)56-43-9-5-8-42-39(43)18-21-47-42)52-26-24-51(25-27-52)30-33-6-3-4-7-38(33)32-10-12-34(46)13-11-32/h5,8-18,21,28-29,35,47-48H,3-4,6-7,19-20,22-27,30H2,1-2H3,(H,49,53)
• InChIKey: ORZKMYKPRQDQAO-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.46
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide (CID 131975889) is 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2Oc2cccc3[nH]ccc23)ccc1NC1CCN(C)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

The InChIKey is ORZKMYKPRQDQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN6O4S/c1-31-28-37(15-17-41(31)48-35-19-22-50(2)23-20-35)57(54,55)49-45(53)40-16-14-36(29-44(40)56-43-9-5-8-42-39(43)18-21-47-42)52-26-24-51(25-27-52)30-33-6-3-4-7-38(33)32-10-12-34(46)13-11-32/h5,8-18,21,28-29,35,47-48H,3-4,6-7,19-20,22-27,30H2,1-2H3,(H,49,53).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide has a molecular weight of 807.46 g/mol, XLogP of 8.70, 11 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)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 131975889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).