3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid

C21H22Cl2F3N3O4S — CID 4644651

About 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid

3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 4644651) has the molecular formula C21H22Cl2F3N3O4S and a molecular weight of 540.39 g/mol. Its IUPAC name is 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid
• PubChem CID: 4644651
• Molecular Formula: C21H22Cl2F3N3O4S
• Molecular Weight: 540.39 g/mol
• Exact Mass: 539.07
• IUPAC Name: 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid
• SMILES: CCCN(CCNNS(=O)(=O)c1ccc(C=CC(=O)O)cc1)c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C21H22Cl2F3N3O4S/c1-2-10-29(20-17(22)12-15(13-18(20)23)21(24,25)26)11-9-27-28-34(32,33)16-6-3-14(4-7-16)5-8-19(30)31/h3-8,12-13,27-28H,2,9-11H2,1H3,(H,30,31)
• InChIKey: RNCVCYXBYUABNI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.39
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid (CID 4644651) is 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid is CCCN(CCNNS(=O)(=O)c1ccc(C=CC(=O)O)cc1)c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?

The InChIKey is RNCVCYXBYUABNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O4S/c1-2-10-29(20-17(22)12-15(13-18(20)23)21(24,25)26)11-9-27-28-34(32,33)16-6-3-14(4-7-16)5-8-19(30)31/h3-8,12-13,27-28H,2,9-11H2,1H3,(H,30,31).

What are the key properties of 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?

3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 540.39 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4644651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).