N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H20F4N2O5S — CID 158323683

About N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158323683) has the molecular formula C23H20F4N2O5S and a molecular weight of 512.48 g/mol. Its IUPAC name is N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158323683
• Molecular Formula: C23H20F4N2O5S
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc([C@@]2(NS(=O)(=O)c3ccccc3)CCOc3cccnc32)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H19FN2O3S.C2HF3O2/c1-15-9-10-16(14-18(15)22)21(11-13-27-19-8-5-12-23-20(19)21)24-28(25,26)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-10,12,14,24H,11,13H2,1H3;(H,6,7)/t21-;/m0./s1
• InChIKey: CLSZLPVRIYDOAC-BOXHHOBZSA-N
• XLogP: 4.17
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 158323683) is N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc([C@@]2(NS(=O)(=O)c3ccccc3)CCOc3cccnc32)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is CLSZLPVRIYDOAC-BOXHHOBZSA-N. The full InChI is InChI=1S/C21H19FN2O3S.C2HF3O2/c1-15-9-10-16(14-18(15)22)21(11-13-27-19-8-5-12-23-20(19)21)24-28(25,26)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-10,12,14,24H,11,13H2,1H3;(H,6,7)/t21-;/m0./s1.

What are the key properties of N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158323683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).