5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid

C51H58ClN9O6S — CID 130296083

About 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid

5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid (PubChem CID 130296083) has the molecular formula C51H58ClN9O6S and a molecular weight of 960.60 g/mol. Its IUPAC name is 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid
• PubChem CID: 130296083
• Molecular Formula: C51H58ClN9O6S
• Molecular Weight: 960.60 g/mol
• Exact Mass: 959.39
• IUPAC Name: 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c(C(=O)O)c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C51H58ClN9O6S/c1-51(2)17-15-35(43(30-51)33-3-5-36(52)6-4-33)32-58-19-21-59(22-20-58)39-11-13-41(46(28-39)61-47-27-34-16-18-53-48(34)56-45(47)31-54-61)49(62)57-68(65,66)40-12-14-44(42(29-40)50(63)64)55-37-7-9-38(10-8-37)60-23-25-67-26-24-60/h3-6,11-14,16,18,27-29,31,37-38,54-55H,7-10,15,17,19-26,30,32H2,1-2H3,(H,57,62)(H,63,64)
• InChIKey: FGQRCZBSQNJLLU-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 178.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.60
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid?

The IUPAC name of 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid (CID 130296083) is 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid.

What is the SMILES notation for 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid?

The canonical SMILES for 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c(C(=O)O)c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid?

The InChIKey is FGQRCZBSQNJLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58ClN9O6S/c1-51(2)17-15-35(43(30-51)33-3-5-36(52)6-4-33)32-58-19-21-59(22-20-58)39-11-13-41(46(28-39)61-47-27-34-16-18-53-48(34)56-45(47)31-54-61)49(62)57-68(65,66)40-12-14-44(42(29-40)50(63)64)55-37-7-9-38(10-8-37)60-23-25-67-26-24-60/h3-6,11-14,16,18,27-29,31,37-38,54-55H,7-10,15,17,19-26,30,32H2,1-2H3,(H,57,62)(H,63,64).

What are the key properties of 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid?

5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid has a molecular weight of 960.60 g/mol, XLogP of 8.21, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzoyl]sulfamoyl]-2-[(4-morpholin-4-ylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 130296083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).