N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide

C25H20FNO4S — CID 164609698

IUPACN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C25H20FNO4S/c1-3-5-22-21-13-10-18(26)15-23(21)25(28)31-24(22)17-6-4-7-19(14-17)27-32(29,30)20-11-8-16(2)9-12-20/h3-4,6-15,27H,1,5H2,2H3
InChIKeyOYUPOTCTMFJRIE-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.44
Rot. Bonds6

About N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide

N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 164609698) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID164609698
Molecular FormulaC25H20FNO4S
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC NameN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C25H20FNO4S/c1-3-5-22-21-13-10-18(26)15-23(21)25(28)31-24(22)17-6-4-7-19(14-17)27-32(29,30)20-11-8-16(2)9-12-20/h3-4,6-15,27H,1,5H2,2H3
InChIKeyOYUPOTCTMFJRIE-UHFFFAOYSA-N
XLogP5.44
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide (CID 164609698) is N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide is C=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2cc(F)ccc12.
What is the InChIKey of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is OYUPOTCTMFJRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-3-5-22-21-13-10-18(26)15-23(21)25(28)31-24(22)17-6-4-7-19(14-17)27-32(29,30)20-11-8-16(2)9-12-20/h3-4,6-15,27H,1,5H2,2H3.
What are the key properties of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide?
N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 449.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164609698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).