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

C19H18N2O7S — CID 2653434

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7S/c1-29(26,27)17-9-8-14(11-16(17)21(24)25)19(23)28-12-18(22)20-10-4-6-13-5-2-3-7-15(13)20/h2-3,5,7-9,11H,4,6,10,12H2,1H3
InChIKeyASIFFORSFRBKPX-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.13
Rot. Bonds5

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2653434) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2653434
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7S/c1-29(26,27)17-9-8-14(11-16(17)21(24)25)19(23)28-12-18(22)20-10-4-6-13-5-2-3-7-15(13)20/h2-3,5,7-9,11H,4,6,10,12H2,1H3
InChIKeyASIFFORSFRBKPX-UHFFFAOYSA-N
XLogP2.13
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.13
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2653434) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is ASIFFORSFRBKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-29(26,27)17-9-8-14(11-16(17)21(24)25)19(23)28-12-18(22)20-10-4-6-13-5-2-3-7-15(13)20/h2-3,5,7-9,11H,4,6,10,12H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 418.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2653434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).