(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

C26H26F4N2O4S — CID 126650573

About (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126650573) has the molecular formula C26H26F4N2O4S and a molecular weight of 538.56 g/mol. Its IUPAC name is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 126650573
• Molecular Formula: C26H26F4N2O4S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.15
• IUPAC Name: (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: COCCCCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
• InChI: InChI=1S/C26H26F4N2O4S/c1-35-13-3-2-5-17-15-18(26(28,29)30)8-10-20(17)21-12-14-36-23-16-19(9-11-22(21)23)37(33,34)32-25-7-4-6-24(27)31-25/h4,6-11,15-16,21H,2-3,5,12-14H2,1H3,(H,31,32)/t21-/m0/s1
• InChIKey: BQFTZRJBEUUTLJ-NRFANRHFSA-N
• XLogP: 5.92
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126650573) is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is COCCCCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21.

What is the InChIKey of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is BQFTZRJBEUUTLJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F4N2O4S/c1-35-13-3-2-5-17-15-18(26(28,29)30)8-10-20(17)21-12-14-36-23-16-19(9-11-22(21)23)37(33,34)32-25-7-4-6-24(27)31-25/h4,6-11,15-16,21H,2-3,5,12-14H2,1H3,(H,31,32)/t21-/m0/s1.

What are the key properties of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 538.56 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126650573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).