4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide

C21H15FN2O3S2 — CID 174363990

IUPAC4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(C=S)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C21H15FN2O3S2/c22-15-5-8-17-18(12-28)20(14-2-1-9-24-11-14)21(27-19(17)10-15)13-3-6-16(7-4-13)29(23,25)26/h1-12,18H,(H2,23,25,26)
InChIKeyWNRWUTVMYWBQQI-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.91
Rot. Bonds4

About 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide

4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide (PubChem CID 174363990) has the molecular formula C21H15FN2O3S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide
PubChem CID174363990
Molecular FormulaC21H15FN2O3S2
Molecular Weight426.49 g/mol
Exact Mass426.05
IUPAC Name4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(C=S)c3ccc(F)cc3O2)cc1
InChIInChI=1S/C21H15FN2O3S2/c22-15-5-8-17-18(12-28)20(14-2-1-9-24-11-14)21(27-19(17)10-15)13-3-6-16(7-4-13)29(23,25)26/h1-12,18H,(H2,23,25,26)
InChIKeyWNRWUTVMYWBQQI-UHFFFAOYSA-N
XLogP3.91
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide?
The IUPAC name of 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide (CID 174363990) is 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(C=S)c3ccc(F)cc3O2)cc1.
What is the InChIKey of 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide?
The InChIKey is WNRWUTVMYWBQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S2/c22-15-5-8-17-18(12-28)20(14-2-1-9-24-11-14)21(27-19(17)10-15)13-3-6-16(7-4-13)29(23,25)26/h1-12,18H,(H2,23,25,26).
What are the key properties of 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide?
4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide has a molecular weight of 426.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)benzenesulfonamide is sourced from PubChem (CID 174363990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).