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

C24H19NO4S — CID 164612717

IUPACN-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2ccccc12
InChIInChI=1S/C24H19NO4S/c1-2-8-21-20-11-6-7-12-22(20)24(26)29-23(21)17-13-15-18(16-14-17)25-30(27,28)19-9-4-3-5-10-19/h2-7,9-16,25H,1,8H2
InChIKeyJGLMXLANMGYYRQ-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.99
Rot. Bonds6

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

N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (PubChem CID 164612717) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
PubChem CID164612717
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC NameN-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
SMILESC=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2ccccc12
InChIInChI=1S/C24H19NO4S/c1-2-8-21-20-11-6-7-12-22(20)24(26)29-23(21)17-13-15-18(16-14-17)25-30(27,28)19-9-4-3-5-10-19/h2-7,9-16,25H,1,8H2
InChIKeyJGLMXLANMGYYRQ-UHFFFAOYSA-N
XLogP4.99
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.99
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-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide (CID 164612717) is N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is C=CCc1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)oc(=O)c2ccccc12.
What is the InChIKey of N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
The InChIKey is JGLMXLANMGYYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-2-8-21-20-11-6-7-12-22(20)24(26)29-23(21)17-13-15-18(16-14-17)25-30(27,28)19-9-4-3-5-10-19/h2-7,9-16,25H,1,8H2.
What are the key properties of N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide?
N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide has a molecular weight of 417.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 164612717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).