2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C20H17N3O7S — CID 55661110

IUPAC2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N3O7S/c1-31(29,30)13-7-8-15-12(10-13)4-3-9-21(15)17(24)11-22-19(25)14-5-2-6-16(23(27)28)18(14)20(22)26/h2,5-8,10H,3-4,9,11H2,1H3
InChIKeyPOXLQCABYKFTFF-UHFFFAOYSA-N
MW443.44 g/mol
LogP1.57
Rot. Bonds4

About 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 55661110) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID55661110
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H17N3O7S/c1-31(29,30)13-7-8-15-12(10-13)4-3-9-21(15)17(24)11-22-19(25)14-5-2-6-16(23(27)28)18(14)20(22)26/h2,5-8,10H,3-4,9,11H2,1H3
InChIKeyPOXLQCABYKFTFF-UHFFFAOYSA-N
XLogP1.57
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione with MolForge

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Related Compounds

2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 31287635
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 55661378
1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 55874082
1-methyl-3-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55661386
2-[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 1290151
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 27085133
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 4273117
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874204
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 51239360

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 55661110) is 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is POXLQCABYKFTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-31(29,30)13-7-8-15-12(10-13)4-3-9-21(15)17(24)11-22-19(25)14-5-2-6-16(23(27)28)18(14)20(22)26/h2,5-8,10H,3-4,9,11H2,1H3.
What are the key properties of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 443.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 55661110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).