4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

C23H22ClFIN5O5S — CID 170385424

About 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 170385424) has the molecular formula C23H22ClFIN5O5S and a molecular weight of 661.88 g/mol. Its IUPAC name is 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 170385424
• Molecular Formula: C23H22ClFIN5O5S
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.01
• IUPAC Name: 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
• SMILES: Cc1c(Oc2cccc(NS(N)(=O)=O)c2Cl)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
• InChI: InChI=1S/C23H22ClFIN5O5S/c1-11-20(36-17-5-3-4-16(19(17)24)30-37(27,34)35)18(22(32)28-13-7-8-13)21(31(2)23(11)33)29-15-9-6-12(26)10-14(15)25/h3-6,9-10,13,29-30H,7-8H2,1-2H3,(H,28,32)(H2,27,34,35)
• InChIKey: JHKHOFZJLOFDHU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 144.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
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-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (CID 170385424) is 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is Cc1c(Oc2cccc(NS(N)(=O)=O)c2Cl)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O.

What is the InChIKey of 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

The InChIKey is JHKHOFZJLOFDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFIN5O5S/c1-11-20(36-17-5-3-4-16(19(17)24)30-37(27,34)35)18(22(32)28-13-7-8-13)21(31(2)23(11)33)29-15-9-6-12(26)10-14(15)25/h3-6,9-10,13,29-30H,7-8H2,1-2H3,(H,28,32)(H2,27,34,35).

What are the key properties of 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 661.88 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 170385424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).