methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate

C33H43N3O6S — CID 66709969

About methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate

methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate (PubChem CID 66709969) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate
• PubChem CID: 66709969
• Molecular Formula: C33H43N3O6S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.29
• IUPAC Name: methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate
• SMILES: CNc1cc(S(=O)(=O)NC2CCC(C(=O)N3CCOC[C@@H]3C(C)C)CC2)ccc1C#Cc1ccc(CCC(=O)OC)cc1
• InChI: InChI=1S/C33H43N3O6S/c1-23(2)31-22-42-20-19-36(31)33(38)27-12-15-28(16-13-27)35-43(39,40)29-17-14-26(30(21-29)34-3)11-9-24-5-7-25(8-6-24)10-18-32(37)41-4/h5-8,14,17,21,23,27-28,31,34-35H,10,12-13,15-16,18-20,22H2,1-4H3/t27?,28?,31-/m1/s1
• InChIKey: OMWOWECHTAKBRN-XZZJRJTHSA-N
• XLogP: 3.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate (CID 66709969) is methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate is CNc1cc(S(=O)(=O)NC2CCC(C(=O)N3CCOC[C@@H]3C(C)C)CC2)ccc1C#Cc1ccc(CCC(=O)OC)cc1.

What is the InChIKey of methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate?

The InChIKey is OMWOWECHTAKBRN-XZZJRJTHSA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-23(2)31-22-42-20-19-36(31)33(38)27-12-15-28(16-13-27)35-43(39,40)29-17-14-26(30(21-29)34-3)11-9-24-5-7-25(8-6-24)10-18-32(37)41-4/h5-8,14,17,21,23,27-28,31,34-35H,10,12-13,15-16,18-20,22H2,1-4H3/t27?,28?,31-/m1/s1.

What are the key properties of methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate?

methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate has a molecular weight of 609.79 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate is sourced from PubChem (CID 66709969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).