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

C25H21NO4S — CID 164629227

IUPAC4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2ccccc12
InChIInChI=1S/C25H21NO4S/c1-3-7-22-21-10-4-5-11-23(21)25(27)30-24(22)18-8-6-9-19(16-18)26-31(28,29)20-14-12-17(2)13-15-20/h3-6,8-16,26H,1,7H2,2H3
InChIKeyPRBUNROIHJUCTE-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.30
Rot. Bonds6

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

4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (PubChem CID 164629227) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
PubChem CID164629227
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2ccccc12
InChIInChI=1S/C25H21NO4S/c1-3-7-22-21-10-4-5-11-23(21)25(27)30-24(22)18-8-6-9-19(16-18)26-31(28,29)20-14-12-17(2)13-15-20/h3-6,8-16,26H,1,7H2,2H3
InChIKeyPRBUNROIHJUCTE-UHFFFAOYSA-N
XLogP5.30
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.30
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 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (CID 164629227) is 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is C=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2ccccc12.
What is the InChIKey of 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The InChIKey is PRBUNROIHJUCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-3-7-22-21-10-4-5-11-23(21)25(27)30-24(22)18-8-6-9-19(16-18)26-31(28,29)20-14-12-17(2)13-15-20/h3-6,8-16,26H,1,7H2,2H3.
What are the key properties of 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 164629227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).