5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H18ClF2N3O4S2 — CID 134585354

About 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585354) has the molecular formula C20H18ClF2N3O4S2 and a molecular weight of 501.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 134585354
• Molecular Formula: C20H18ClF2N3O4S2
• Molecular Weight: 501.96 g/mol
• Exact Mass: 501.04
• IUPAC Name: 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(OC2COC2)ccc1F
• InChI: InChI=1S/C20H18ClF2N3O4S2/c1-11(14-4-12(2-3-16(14)22)30-13-7-29-8-13)25-18-6-17(23)19(5-15(18)21)32(27,28)26-20-9-31-10-24-20/h2-6,9-11,13,25-26H,7-8H2,1H3/t11-/m0/s1
• InChIKey: XGYRFSFFOWOBDF-NSHDSACASA-N
• XLogP: 4.83
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585354) is 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(OC2COC2)ccc1F.

What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is XGYRFSFFOWOBDF-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClF2N3O4S2/c1-11(14-4-12(2-3-16(14)22)30-13-7-29-8-13)25-18-6-17(23)19(5-15(18)21)32(27,28)26-20-9-31-10-24-20/h2-6,9-11,13,25-26H,7-8H2,1H3/t11-/m0/s1.

What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 501.96 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).