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

C49H54ClN5O6S — CID 131975932

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-(4-morpholin-4-ylbut-2-ynoxy)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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide (PubChem CID 131975932) has the molecular formula C49H54ClN5O6S and a molecular weight of 876.52 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-(4-morpholin-4-ylbut-2-ynoxy)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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide
• PubChem CID: 131975932
• Molecular Formula: C49H54ClN5O6S
• Molecular Weight: 876.52 g/mol
• Exact Mass: 875.35
• 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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3[nH]ccc3c2)ccc1OCC#CCN1CCOCC1
• InChI: InChI=1S/C49H54ClN5O6S/c1-35-30-42(12-15-46(35)60-27-5-4-20-53-25-28-59-29-26-53)62(57,58)52-48(56)43-13-10-40(32-47(43)61-41-11-14-45-37(31-41)17-19-51-45)55-23-21-54(22-24-55)34-38-16-18-49(2,3)33-44(38)36-6-8-39(50)9-7-36/h6-15,17,19,30-32,51H,16,18,20-29,33-34H2,1-3H3,(H,52,56)
• InChIKey: OPOLEKSKAXVZTH-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.52
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_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]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-(4-morpholin-4-ylbut-2-ynoxy)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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide (CID 131975932) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-(4-morpholin-4-ylbut-2-ynoxy)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-(4-morpholin-4-ylbut-2-ynoxy)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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3[nH]ccc3c2)ccc1OCC#CCN1CCOCC1.

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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide?

The InChIKey is OPOLEKSKAXVZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54ClN5O6S/c1-35-30-42(12-15-46(35)60-27-5-4-20-53-25-28-59-29-26-53)62(57,58)52-48(56)43-13-10-40(32-47(43)61-41-11-14-45-37(31-41)17-19-51-45)55-23-21-54(22-24-55)34-38-16-18-49(2,3)33-44(38)36-6-8-39(50)9-7-36/h6-15,17,19,30-32,51H,16,18,20-29,33-34H2,1-3H3,(H,52,56).

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-(4-morpholin-4-ylbut-2-ynoxy)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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide has a molecular weight of 876.52 g/mol, XLogP of 8.54, 12 rotatable bonds, 2 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-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131975932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).