3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one

C18H17NO3S — CID 102139926

IUPAC3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one
SMILESC=CCN1C(=O)c2ccccc2C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO3S/c1-3-12-19-17(20)15-6-4-5-7-16(15)18(19)23(21,22)14-10-8-13(2)9-11-14/h3-11,18H,1,12H2,2H3
InChIKeyZRUUTQWLDPTFLF-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.11
Rot. Bonds4

About 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one

3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one (PubChem CID 102139926) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one
PubChem CID102139926
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one
SMILESC=CCN1C(=O)c2ccccc2C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO3S/c1-3-12-19-17(20)15-6-4-5-7-16(15)18(19)23(21,22)14-10-8-13(2)9-11-14/h3-11,18H,1,12H2,2H3
InChIKeyZRUUTQWLDPTFLF-UHFFFAOYSA-N
XLogP3.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-methylsulfonyl-3H-isoindol-1-one
CID 154314437
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
3-(4-methylphenyl)sulfonyl-3H-2-benzofuran-1-one
CID 14761833
(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
CID 102207547
2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
CID 18703634
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one
CID 11437826
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
3-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)-2-prop-2-enyl-3H-isoindol-1-one
CID 132533577
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
(3R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-1-prop-2-enylpiperidine-2,6-dione
CID 101351558
3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 52912662
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one (CID 102139926) is 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one is C=CCN1C(=O)c2ccccc2C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one?
The InChIKey is ZRUUTQWLDPTFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-3-12-19-17(20)15-6-4-5-7-16(15)18(19)23(21,22)14-10-8-13(2)9-11-14/h3-11,18H,1,12H2,2H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one?
3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one has a molecular weight of 327.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one is sourced from PubChem (CID 102139926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).