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

C24H18FNO4S — CID 164611344

IUPACN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3ccccc3)c2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C24H18FNO4S/c1-2-7-21-20-13-12-17(25)15-22(20)24(27)30-23(21)16-8-6-9-18(14-16)26-31(28,29)19-10-4-3-5-11-19/h2-6,8-15,26H,1,7H2
InChIKeyGYWRIZUSQCJDHQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.13
Rot. Bonds6

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

N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (PubChem CID 164611344) has the molecular formula C24H18FNO4S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
PubChem CID164611344
Molecular FormulaC24H18FNO4S
Molecular Weight435.48 g/mol
Exact Mass435.09
IUPAC NameN-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3ccccc3)c2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C24H18FNO4S/c1-2-7-21-20-13-12-17(25)15-22(20)24(27)30-23(21)16-8-6-9-18(14-16)26-31(28,29)19-10-4-3-5-11-19/h2-6,8-15,26H,1,7H2
InChIKeyGYWRIZUSQCJDHQ-UHFFFAOYSA-N
XLogP5.13
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.13
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]benzenesulfonamide?
The IUPAC name of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (CID 164611344) is N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is C=CCc1c(-c2cccc(NS(=O)(=O)c3ccccc3)c2)oc(=O)c2cc(F)ccc12.
What is the InChIKey of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The InChIKey is GYWRIZUSQCJDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4S/c1-2-7-21-20-13-12-17(25)15-22(20)24(27)30-23(21)16-8-6-9-18(14-16)26-31(28,29)19-10-4-3-5-11-19/h2-6,8-15,26H,1,7H2.
What are the key properties of N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide has a molecular weight of 435.48 g/mol, XLogP of 5.13, 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]benzenesulfonamide is sourced from PubChem (CID 164611344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).