methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate

C33H38N2O5S — CID 126717146

About methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 126717146) has the molecular formula C33H38N2O5S and a molecular weight of 574.74 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate
• PubChem CID: 126717146
• Molecular Formula: C33H38N2O5S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.25
• IUPAC Name: methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCC(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C33H38N2O5S/c1-34(2)29-17-13-27(14-18-29)26-11-8-25(9-12-26)23-35(30-7-5-6-24(22-30)10-21-32(36)40-3)33(37)28-15-19-31(20-16-28)41(4,38)39/h5-14,17-18,21-22,28,31H,15-16,19-20,23H2,1-4H3/b21-10+
• InChIKey: TUUJCUAXIACDLC-UFFVCSGVSA-N
• XLogP: 5.74
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 126717146) is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCC(S(C)(=O)=O)CC2)c1.

What is the InChIKey of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate?

The InChIKey is TUUJCUAXIACDLC-UFFVCSGVSA-N. The full InChI is InChI=1S/C33H38N2O5S/c1-34(2)29-17-13-27(14-18-29)26-11-8-25(9-12-26)23-35(30-7-5-6-24(22-30)10-21-32(36)40-3)33(37)28-15-19-31(20-16-28)41(4,38)39/h5-14,17-18,21-22,28,31H,15-16,19-20,23H2,1-4H3/b21-10+.

What are the key properties of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 574.74 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).