4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide

C26H23FN4O4S2 — CID 134180972

About 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide

4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 134180972) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
• PubChem CID: 134180972
• Molecular Formula: C26H23FN4O4S2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.11
• IUPAC Name: 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide
• SMILES: COc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C26H23FN4O4S2/c1-15-10-20(25-21(11-15)30-23(34-3)14-28-25)26-31-24-16(2)12-18(13-22(24)36-26)35-9-8-29-37(32,33)19-6-4-17(27)5-7-19/h4-7,10-14,29H,8-9H2,1-3H3
• InChIKey: PVEHCCXPQHLPHP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide (CID 134180972) is 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is COc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccc(F)cc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?

The InChIKey is PVEHCCXPQHLPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c1-15-10-20(25-21(11-15)30-23(34-3)14-28-25)26-31-24-16(2)12-18(13-22(24)36-26)35-9-8-29-37(32,33)19-6-4-17(27)5-7-19/h4-7,10-14,29H,8-9H2,1-3H3.

What are the key properties of 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide?

4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 538.63 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 134180972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).