methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate

C25H25ClN2O6S2 — CID 24812919

About methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate

methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 24812919) has the molecular formula C25H25ClN2O6S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
• PubChem CID: 24812919
• Molecular Formula: C25H25ClN2O6S2
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.08
• IUPAC Name: methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
• SMILES: COC(=O)/C(=C/NS(=O)(=O)c1ccc(C)cc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H25ClN2O6S2/c1-17-4-12-21(13-5-17)35(30,31)27-16-23(25(29)34-3)24(19-8-10-20(26)11-9-19)28-36(32,33)22-14-6-18(2)7-15-22/h4-16,24,27-28H,1-3H3/b23-16+
• InChIKey: CURNEMFFAZCCSV-XQNSMLJCSA-N
• XLogP: 4.01
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
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)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?

The IUPAC name of methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 24812919) is methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate.

What is the SMILES notation for methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?

The canonical SMILES for methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate is COC(=O)/C(=C/NS(=O)(=O)c1ccc(C)cc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1.

What is the InChIKey of methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?

The InChIKey is CURNEMFFAZCCSV-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H25ClN2O6S2/c1-17-4-12-21(13-5-17)35(30,31)27-16-23(25(29)34-3)24(19-8-10-20(26)11-9-19)28-36(32,33)22-14-6-18(2)7-15-22/h4-16,24,27-28H,1-3H3/b23-16+.

What are the key properties of methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate?

methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 549.07 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 24812919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).