2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione

C20H21NO4S — CID 122226771

IUPAC2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2ccccc2C(C)(CS(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H21NO4S/c1-4-21-18(22)16-7-5-6-8-17(16)20(3,19(21)23)13-26(24,25)15-11-9-14(2)10-12-15/h5-12H,4,13H2,1-3H3
InChIKeyHSIDFBUHMWYPJU-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.73
Rot. Bonds4

About 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione

2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione (PubChem CID 122226771) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione
PubChem CID122226771
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2ccccc2C(C)(CS(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H21NO4S/c1-4-21-18(22)16-7-5-6-8-17(16)20(3,19(21)23)13-26(24,25)15-11-9-14(2)10-12-15/h5-12H,4,13H2,1-3H3
InChIKeyHSIDFBUHMWYPJU-UHFFFAOYSA-N
XLogP2.73
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one
CID 71814638
1-ethyl-1'-(4-methylphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904617
(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121432214
(9R,24S)-7,22-diethyl-9,24-dimethyl-7,22-diazanonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,10,12,14,16,18,20(32),25,27,29,33-tridecaene-6,8,21,23-tetrone
CID 102410159
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
22-ethyl-22-azahexacyclo[6.6.6.31,8.02,7.09,14.015,20]tricosa-2,4,6,9,11,13,15,17,19-nonaene-21,23-dione
CID 102027308
4-(cyclohexylmethyl)-4-methyl-2-propylisoquinoline-1,3-dione
CID 138982712
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428619
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41151522
1-ethyl-5-(4-methylphenyl)sulfonylbenzo[cd]indol-2-one
CID 22759572
2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
CID 18703634

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione?
The IUPAC name of 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione (CID 122226771) is 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione.
What is the SMILES notation for 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione?
The canonical SMILES for 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione is CCN1C(=O)c2ccccc2C(C)(CS(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione?
The InChIKey is HSIDFBUHMWYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-21-18(22)16-7-5-6-8-17(16)20(3,19(21)23)13-26(24,25)15-11-9-14(2)10-12-15/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione?
2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione has a molecular weight of 371.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione is sourced from PubChem (CID 122226771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).