(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C19H20N2O6S — CID 55872658

IUPAC(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6S/c1-3-27-18-9-6-14(12-17(18)21(23)24)19(22)20-10-4-5-13-11-15(28(2,25)26)7-8-16(13)20/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyJIBKCUSNKPONBL-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.99
Rot. Bonds5

About (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 55872658) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID55872658
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6S/c1-3-27-18-9-6-14(12-17(18)21(23)24)19(22)20-10-4-5-13-11-15(28(2,25)26)7-8-16(13)20/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyJIBKCUSNKPONBL-UHFFFAOYSA-N
XLogP2.99
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874204
(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55433921
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466057
N,N-diethyl-1-(3-methylsulfonylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435425
[4-(benzenesulfonylmethyl)phenyl]-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873828
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 55916686
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
(4-bromo-3-nitrophenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083841
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873819
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 71890437
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 55661323

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 55872658) is (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is CCOc1ccc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1[N+](=O)[O-].
What is the InChIKey of (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is JIBKCUSNKPONBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-3-27-18-9-6-14(12-17(18)21(23)24)19(22)20-10-4-5-13-11-15(28(2,25)26)7-8-16(13)20/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 404.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55872658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).