[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C23H22ClN3O7S — CID 6530188

About [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6530188) has the molecular formula C23H22ClN3O7S and a molecular weight of 519.96 g/mol. Its IUPAC name is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 6530188
• Molecular Formula: C23H22ClN3O7S
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.09
• IUPAC Name: [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
• InChI: InChI=1S/C23H22ClN3O7S/c1-32-18-4-2-16(3-5-18)12-17(14-25)23(29)34-15-22(28)26-21-13-19(6-7-20(21)24)35(30,31)27-8-10-33-11-9-27/h2-7,12-13H,8-11,15H2,1H3,(H,26,28)/b17-12+
• InChIKey: CALNNGAQNQLQBN-SFQUDFHCSA-N
• XLogP: 2.46
• TPSA: 135.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 6530188) is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.

What is the InChIKey of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is CALNNGAQNQLQBN-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H22ClN3O7S/c1-32-18-4-2-16(3-5-18)12-17(14-25)23(29)34-15-22(28)26-21-13-19(6-7-20(21)24)35(30,31)27-8-10-33-11-9-27/h2-7,12-13H,8-11,15H2,1H3,(H,26,28)/b17-12+.

What are the key properties of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 519.96 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6530188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).