4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide

C49H52ClN7O6S2 — CID 131971759

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide (PubChem CID 131971759) has the molecular formula C49H52ClN7O6S2 and a molecular weight of 934.58 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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 131971759
• Molecular Formula: C49H52ClN7O6S2
• Molecular Weight: 934.58 g/mol
• Exact Mass: 933.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(c6nccs6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H52ClN7O6S2/c1-49(2)19-17-35(42(30-49)32-3-7-36(50)8-4-32)31-55-22-24-56(25-23-55)38-11-14-41(46(28-38)63-39-12-15-43-34(27-39)18-20-51-43)47(58)54-65(61,62)40-13-16-44(45(29-40)57(59)60)53-37-9-5-33(6-10-37)48-52-21-26-64-48/h3-4,7-8,11-16,18,20-21,26-29,33,37,51,53H,5-6,9-10,17,19,22-25,30-31H2,1-2H3,(H,54,58)
• InChIKey: OZNUGLQLWWLCKI-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 162.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.58
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide (CID 131971759) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(c6nccs6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide?

The InChIKey is OZNUGLQLWWLCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52ClN7O6S2/c1-49(2)19-17-35(42(30-49)32-3-7-36(50)8-4-32)31-55-22-24-56(25-23-55)38-11-14-41(46(28-38)63-39-12-15-43-34(27-39)18-20-51-43)47(58)54-65(61,62)40-13-16-44(45(29-40)57(59)60)53-37-9-5-33(6-10-37)48-52-21-26-64-48/h3-4,7-8,11-16,18,20-21,26-29,33,37,51,53H,5-6,9-10,17,19,22-25,30-31H2,1-2H3,(H,54,58).

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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide has a molecular weight of 934.58 g/mol, XLogP of 11.02, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-nitro-4-[[4-(1,3-thiazol-2-yl)cyclohexyl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 131971759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).