(E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C27H28ClN3O9S2 — CID 6218117

About (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 6218117) has the molecular formula C27H28ClN3O9S2 and a molecular weight of 638.12 g/mol. Its IUPAC name is (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
• PubChem CID: 6218117
• Molecular Formula: C27H28ClN3O9S2
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.10
• IUPAC Name: (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
• SMILES: COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1OC
• InChI: InChI=1S/C27H28ClN3O9S2/c1-38-23-15-18(3-10-26(32)33)16-25(27(23)39-2)42(36,37)30-21-8-9-22(31-11-13-40-14-12-31)24(17-21)41(34,35)29-20-6-4-19(28)5-7-20/h3-10,15-17,29-30H,11-14H2,1-2H3,(H,32,33)/b10-3+
• InChIKey: OPPNSTVAVAZRAV-XCVCLJGOSA-N
• XLogP: 3.89
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 6218117) is (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1OC.

What is the InChIKey of (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?

The InChIKey is OPPNSTVAVAZRAV-XCVCLJGOSA-N. The full InChI is InChI=1S/C27H28ClN3O9S2/c1-38-23-15-18(3-10-26(32)33)16-25(27(23)39-2)42(36,37)30-21-8-9-22(31-11-13-40-14-12-31)24(17-21)41(34,35)29-20-6-4-19(28)5-7-20/h3-10,15-17,29-30H,11-14H2,1-2H3,(H,32,33)/b10-3+.

What are the key properties of (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?

(E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 638.12 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6218117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).