4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate

C28H24ClF3N4O6S — CID 139061047

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate (PubChem CID 139061047) has the molecular formula C28H24ClF3N4O6S and a molecular weight of 637.04 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate
• PubChem CID: 139061047
• Molecular Formula: C28H24ClF3N4O6S
• Molecular Weight: 637.04 g/mol
• Exact Mass: 636.11
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[nH+]1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)
• InChIKey: IVDHYUQIDRJSTI-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 150.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.04
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate (CID 139061047) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[nH+]1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate?

The InChIKey is IVDHYUQIDRJSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate has a molecular weight of 637.04 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridin-1-ium-2-carboxamide;4-methylbenzenesulfonate is sourced from PubChem (CID 139061047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).