(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C33H36ClN3O3S — CID 146247018

About (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 146247018) has the molecular formula C33H36ClN3O3S and a molecular weight of 590.19 g/mol. Its IUPAC name is (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 146247018
• Molecular Formula: C33H36ClN3O3S
• Molecular Weight: 590.19 g/mol
• Exact Mass: 589.22
• IUPAC Name: (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCCC)cc3)c2)cc1
• InChI: InChI=1S/C33H36ClN3O3S/c1-3-5-19-37-24-35-22-29(37)23-41(39)31-15-11-28(12-16-31)36-33(38)18-10-27-21-26(9-17-32(27)34)25-7-13-30(14-8-25)40-20-6-4-2/h7-18,21-22,24H,3-6,19-20,23H2,1-2H3,(H,36,38)/b18-10+/t41-/m1/s1
• InChIKey: ODCKDZFHIZCXRA-QVLNRSSASA-N
• XLogP: 8.14
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.19
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 146247018) is (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCCC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is ODCKDZFHIZCXRA-QVLNRSSASA-N. The full InChI is InChI=1S/C33H36ClN3O3S/c1-3-5-19-37-24-35-22-29(37)23-41(39)31-15-11-28(12-16-31)36-33(38)18-10-27-21-26(9-17-32(27)34)25-7-13-30(14-8-25)40-20-6-4-2/h7-18,21-22,24H,3-6,19-20,23H2,1-2H3,(H,36,38)/b18-10+/t41-/m1/s1.

What are the key properties of (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 590.19 g/mol, XLogP of 8.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(R)-(3-butylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146247018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).