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

C48H55ClN6O5S — CID 131975995

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-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)ethylamino]phenyl]sulfonylbenzamide (PubChem CID 131975995) has the molecular formula C48H55ClN6O5S and a molecular weight of 863.52 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-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)ethylamino]phenyl]sulfonylbenzamide
• PubChem CID: 131975995
• Molecular Formula: C48H55ClN6O5S
• Molecular Weight: 863.52 g/mol
• Exact Mass: 862.36
• 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-(2-oxopiperidin-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)ccc1NCCN1CCCCC1=O
• InChI: InChI=1S/C48H55ClN6O5S/c1-33-28-40(13-16-43(33)51-21-23-55-22-5-4-6-46(55)56)61(58,59)52-47(57)41-14-11-38(30-45(41)60-39-12-15-44-35(29-39)18-20-50-44)54-26-24-53(25-27-54)32-36-17-19-48(2,3)31-42(36)34-7-9-37(49)10-8-34/h7-16,18,20,28-30,50-51H,4-6,17,19,21-27,31-32H2,1-3H3,(H,52,57)
• InChIKey: DCGNRNWNYPCOFF-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.52
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)ethylamino]phenyl]sulfonylbenzamide (CID 131975995) 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-(2-oxopiperidin-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-(2-oxopiperidin-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-(2-oxopiperidin-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)ccc1NCCN1CCCCC1=O.

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-(2-oxopiperidin-1-yl)ethylamino]phenyl]sulfonylbenzamide?

The InChIKey is DCGNRNWNYPCOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55ClN6O5S/c1-33-28-40(13-16-43(33)51-21-23-55-22-5-4-6-46(55)56)61(58,59)52-47(57)41-14-11-38(30-45(41)60-39-12-15-44-35(29-39)18-20-50-44)54-26-24-53(25-27-54)32-36-17-19-48(2,3)31-42(36)34-7-9-37(49)10-8-34/h7-16,18,20,28-30,50-51H,4-6,17,19,21-27,31-32H2,1-3H3,(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-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)ethylamino]phenyl]sulfonylbenzamide has a molecular weight of 863.52 g/mol, XLogP of 9.25, 13 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]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(2-oxopiperidin-1-yl)ethylamino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 131975995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).