4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

C31H25FN4O4S2 — CID 3947391

About 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 3947391) has the molecular formula C31H25FN4O4S2 and a molecular weight of 600.70 g/mol. Its IUPAC name is 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
• PubChem CID: 3947391
• Molecular Formula: C31H25FN4O4S2
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.13
• IUPAC Name: 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(F)cc3)n(CCc3ccccc3)c3nc4ccccc4nc23)cc1
• InChI: InChI=1S/C31H25FN4O4S2/c1-21-11-15-24(16-12-21)41(37,38)29-28-30(34-27-10-6-5-9-26(27)33-28)36(20-19-22-7-3-2-4-8-22)31(29)35-42(39,40)25-17-13-23(32)14-18-25/h2-18,35H,19-20H2,1H3
• InChIKey: LMFNDRYENQPXBT-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 111.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (CID 3947391) is 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)c2c(NS(=O)(=O)c3ccc(F)cc3)n(CCc3ccccc3)c3nc4ccccc4nc23)cc1.

What is the InChIKey of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?

The InChIKey is LMFNDRYENQPXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O4S2/c1-21-11-15-24(16-12-21)41(37,38)29-28-30(34-27-10-6-5-9-26(27)33-28)36(20-19-22-7-3-2-4-8-22)31(29)35-42(39,40)25-17-13-23(32)14-18-25/h2-18,35H,19-20H2,1H3.

What are the key properties of 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?

4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 600.70 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3947391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).