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

C32H34ClN3O3S — CID 142370001

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

(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142370001) has the molecular formula C32H34ClN3O3S and a molecular weight of 576.16 g/mol. Its IUPAC name is (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 142370001
• Molecular Formula: C32H34ClN3O3S
• Molecular Weight: 576.16 g/mol
• Exact Mass: 575.20
• IUPAC Name: (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C32H34ClN3O3S/c1-3-5-19-39-29-12-6-24(7-13-29)25-8-16-31(33)26(20-25)9-17-32(37)35-27-10-14-30(15-11-27)40(38)22-28-21-34-23-36(28)18-4-2/h6-17,20-21,23H,3-5,18-19,22H2,1-2H3,(H,35,37)/b17-9+
• InChIKey: BHVVBYVINFHJPL-RQZCQDPDSA-N
• XLogP: 7.75
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.16
LogP ≤ 5	7.75
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-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 142370001) is (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1.

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

The InChIKey is BHVVBYVINFHJPL-RQZCQDPDSA-N. The full InChI is InChI=1S/C32H34ClN3O3S/c1-3-5-19-39-29-12-6-24(7-13-29)25-8-16-31(33)26(20-25)9-17-32(37)35-27-10-14-30(15-11-27)40(38)22-28-21-34-23-36(28)18-4-2/h6-17,20-21,23H,3-5,18-19,22H2,1-2H3,(H,35,37)/b17-9+.

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

(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 576.16 g/mol, XLogP of 7.75, 13 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-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142370001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).