4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C24H23ClF4IN5O5S — CID 170385414

About 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170385414) has the molecular formula C24H23ClF4IN5O5S and a molecular weight of 731.89 g/mol. Its IUPAC name is 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170385414
• Molecular Formula: C24H23ClF4IN5O5S
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.01
• IUPAC Name: 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: Cc1c(Oc2cccc(NS(=O)(=O)N(C)C)c2Cl)c(C(=O)NCC(F)(F)F)c(Nc2ccc(I)cc2F)n(C)c1=O
• InChI: InChI=1S/C24H23ClF4IN5O5S/c1-12-20(40-17-7-5-6-16(19(17)25)33-41(38,39)34(2)3)18(22(36)31-11-24(27,28)29)21(35(4)23(12)37)32-15-9-8-13(30)10-14(15)26/h5-10,32-33H,11H2,1-4H3,(H,31,36)
• InChIKey: LUELRURRLSZGHL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170385414) is 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is Cc1c(Oc2cccc(NS(=O)(=O)N(C)C)c2Cl)c(C(=O)NCC(F)(F)F)c(Nc2ccc(I)cc2F)n(C)c1=O.

What is the InChIKey of 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is LUELRURRLSZGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4IN5O5S/c1-12-20(40-17-7-5-6-16(19(17)25)33-41(38,39)34(2)3)18(22(36)31-11-24(27,28)29)21(35(4)23(12)37)32-15-9-8-13(30)10-14(15)26/h5-10,32-33H,11H2,1-4H3,(H,31,36).

What are the key properties of 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 731.89 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-3-(dimethylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170385414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).