tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate

C47H56ClN7O8S2 — CID 46842814

About tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 46842814) has the molecular formula C47H56ClN7O8S2 and a molecular weight of 946.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate
• PubChem CID: 46842814
• Molecular Formula: C47H56ClN7O8S2
• Molecular Weight: 946.59 g/mol
• Exact Mass: 945.33
• IUPAC Name: tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate
• SMILES: Cc1nc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)sc1S(=O)(=O)NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc2[nH]ncc12
• InChI: InChI=1S/C47H56ClN7O8S2/c1-30-43(64-44(50-30)61-29-35-28-55(22-23-60-35)45(57)63-46(2,3)4)65(58,59)52-42(56)36-15-14-34(24-41(36)62-40-9-7-8-39-38(40)26-49-51-39)54-20-18-53(19-21-54)27-32-16-17-47(5,6)25-37(32)31-10-12-33(48)13-11-31/h7-15,24,26,35H,16-23,25,27-29H2,1-6H3,(H,49,51)(H,52,56)/t35-/m0/s1
• InChIKey: WFSXQMCTGQMQMZ-DHUJRADRSA-N
• XLogP: 8.69
• TPSA: 168.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.59
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate (CID 46842814) is tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate is Cc1nc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)sc1S(=O)(=O)NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cccc2[nH]ncc12.

What is the InChIKey of tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate?

The InChIKey is WFSXQMCTGQMQMZ-DHUJRADRSA-N. The full InChI is InChI=1S/C47H56ClN7O8S2/c1-30-43(64-44(50-30)61-29-35-28-55(22-23-60-35)45(57)63-46(2,3)4)65(58,59)52-42(56)36-15-14-34(24-41(36)62-40-9-7-8-39-38(40)26-49-51-39)54-20-18-53(19-21-54)27-32-16-17-47(5,6)25-37(32)31-10-12-33(48)13-11-31/h7-15,24,26,35H,16-23,25,27-29H2,1-6H3,(H,49,51)(H,52,56)/t35-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 946.59 g/mol, XLogP of 8.69, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 46842814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).