5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H20ClF2N5O2S2 — CID 129136171

About 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 129136171) has the molecular formula C20H20ClF2N5O2S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 129136171
• Molecular Formula: C20H20ClF2N5O2S2
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.07
• IUPAC Name: 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: CNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
• InChI: InChI=1S/C20H20ClF2N5O2S2/c1-24-13-4-5-28(9-13)18-6-12(22)2-3-16(18)26-17-8-15(23)19(7-14(17)21)32(29,30)27-20-10-31-11-25-20/h2-3,6-8,10-11,13,24,26-27H,4-5,9H2,1H3
• InChIKey: HLVQEVJPDKUISY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.42
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-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 129136171) is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.

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

The InChIKey is HLVQEVJPDKUISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O2S2/c1-24-13-4-5-28(9-13)18-6-12(22)2-3-16(18)26-17-8-15(23)19(7-14(17)21)32(29,30)27-20-10-31-11-25-20/h2-3,6-8,10-11,13,24,26-27H,4-5,9H2,1H3.

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

5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 500.00 g/mol, XLogP of 4.42, 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-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 129136171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).