5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide

C21H21ClF2N6O2S — CID 129136198

About 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 129136198) has the molecular formula C21H21ClF2N6O2S and a molecular weight of 494.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 129136198
• Molecular Formula: C21H21ClF2N6O2S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.11
• IUPAC Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
• InChI: InChI=1S/C21H21ClF2N6O2S/c1-25-14-5-7-30(11-14)19-8-13(23)2-3-17(19)28-18-10-16(24)20(9-15(18)22)33(31,32)29-21-4-6-26-12-27-21/h2-4,6,8-10,12,14,25,28H,5,7,11H2,1H3,(H,26,27,29)
• InChIKey: JKLKSRWKPQRHFR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 129136198) is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide is CNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1.

What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is JKLKSRWKPQRHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N6O2S/c1-25-14-5-7-30(11-14)19-8-13(23)2-3-17(19)28-18-10-16(24)20(9-15(18)22)33(31,32)29-21-4-6-26-12-27-21/h2-4,6,8-10,12,14,25,28H,5,7,11H2,1H3,(H,26,27,29).

What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide?

5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 494.96 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 129136198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).