(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C23H20N2O6S — CID 3450676

IUPAC(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H20N2O6S/c26-23(31-16-17-5-3-8-20(15-17)25(27)28)19-10-12-21(13-11-19)32(29,30)24-14-4-7-18-6-1-2-9-22(18)24/h1-3,5-6,8-13,15H,4,7,14,16H2
InChIKeyLZCYMLAVWGAHHY-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.09
Rot. Bonds6

About (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 3450676) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID3450676
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H20N2O6S/c26-23(31-16-17-5-3-8-20(15-17)25(27)28)19-10-12-21(13-11-19)32(29,30)24-14-4-7-18-6-1-2-9-22(18)24/h1-3,5-6,8-13,15H,4,7,14,16H2
InChIKeyLZCYMLAVWGAHHY-UHFFFAOYSA-N
XLogP4.09
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.09
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

(3-chlorophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531667
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2715754
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2122325
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
[2-(cyclohexylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531679
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2475156

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 3450676) is (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is LZCYMLAVWGAHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c26-23(31-16-17-5-3-8-20(15-17)25(27)28)19-10-12-21(13-11-19)32(29,30)24-14-4-7-18-6-1-2-9-22(18)24/h1-3,5-6,8-13,15H,4,7,14,16H2.
What are the key properties of (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 452.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 3450676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).