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

C24H18FNO4S — CID 164619316

IUPACN-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C24H18FNO4S/c1-2-6-21-20-14-11-17(25)15-22(20)24(27)30-23(21)16-9-12-18(13-10-16)26-31(28,29)19-7-4-3-5-8-19/h2-5,7-15,26H,1,6H2
InChIKeyGLVSCGUPGHCGRA-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.13
Rot. Bonds6

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

N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (PubChem CID 164619316) has the molecular formula C24H18FNO4S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
PubChem CID164619316
Molecular FormulaC24H18FNO4S
Molecular Weight435.48 g/mol
Exact Mass435.09
IUPAC NameN-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2cc(F)ccc12
InChIInChI=1S/C24H18FNO4S/c1-2-6-21-20-14-11-17(25)15-22(20)24(27)30-23(21)16-9-12-18(13-10-16)26-31(28,29)19-7-4-3-5-8-19/h2-5,7-15,26H,1,6H2
InChIKeyGLVSCGUPGHCGRA-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-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (CID 164619316) is N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is C=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2cc(F)ccc12.
What is the InChIKey of N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The InChIKey is GLVSCGUPGHCGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4S/c1-2-6-21-20-14-11-17(25)15-22(20)24(27)30-23(21)16-9-12-18(13-10-16)26-31(28,29)19-7-4-3-5-8-19/h2-5,7-15,26H,1,6H2.
What are the key properties of N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
N-[4-(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-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 164619316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).