(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide

C26H26F4N2O5S — CID 126668622

IUPAC(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide
SMILESCOCCCOc1cc(C(F)(F)F)ccc1[C@]1(C)CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C26H26F4N2O5S/c1-25(19-9-7-17(26(28,29)30)15-21(19)36-13-4-12-35-2)11-14-37-22-16-18(8-10-20(22)25)38(33,34)32-24-6-3-5-23(27)31-24/h3,5-10,15-16H,4,11-14H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyUIPUWLIZBMZUOG-VWLOTQADSA-N
MW554.56 g/mol
LogP5.54
Rot. Bonds9

About (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide (PubChem CID 126668622) has the molecular formula C26H26F4N2O5S and a molecular weight of 554.56 g/mol. Its IUPAC name is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide
PubChem CID126668622
Molecular FormulaC26H26F4N2O5S
Molecular Weight554.56 g/mol
Exact Mass554.15
IUPAC Name(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide
SMILESCOCCCOc1cc(C(F)(F)F)ccc1[C@]1(C)CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C26H26F4N2O5S/c1-25(19-9-7-17(26(28,29)30)15-21(19)36-13-4-12-35-2)11-14-37-22-16-18(8-10-20(22)25)38(33,34)32-24-6-3-5-23(27)31-24/h3,5-10,15-16H,4,11-14H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyUIPUWLIZBMZUOG-VWLOTQADSA-N
XLogP5.54
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 135193621
CID 135193621
CID 126668526
CID 126668526
CID 126668958
CID 126668958
CID 126668720
CID 126668720
CID 126668844
CID 126668844
CID 155524941
CID 155524941
CID 126649757
CID 126649757
CID 126649868
CID 126649868
CID 126649874
CID 126649874
CID 126649876
CID 126649876
CID 126650109
CID 126650109
CID 126650210
CID 126650210

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide?
The IUPAC name of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide (CID 126668622) is (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide.
What is the SMILES notation for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide?
The canonical SMILES for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide is COCCCOc1cc(C(F)(F)F)ccc1[C@]1(C)CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21.
What is the InChIKey of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide?
The InChIKey is UIPUWLIZBMZUOG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26F4N2O5S/c1-25(19-9-7-17(26(28,29)30)15-21(19)36-13-4-12-35-2)11-14-37-22-16-18(8-10-20(22)25)38(33,34)32-24-6-3-5-23(27)31-24/h3,5-10,15-16H,4,11-14H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide?
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide has a molecular weight of 554.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-4-methyl-2,3-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 126668622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).