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

C18H16N2O4S — CID 3487465

IUPACcyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESN#CCOC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C18H16N2O4S/c19-11-13-24-18(21)15-7-9-16(10-8-15)25(22,23)20-12-3-5-14-4-1-2-6-17(14)20/h1-2,4,6-10H,3,5,12-13H2
InChIKeyCCFVJPRMBSAHMQ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.51
Rot. Bonds4

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

cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 3487465) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Namecyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID3487465
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namecyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESN#CCOC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C18H16N2O4S/c19-11-13-24-18(21)15-7-9-16(10-8-15)25(22,23)20-12-3-5-14-4-1-2-6-17(14)20/h1-2,4,6-10H,3,5,12-13H2
InChIKeyCCFVJPRMBSAHMQ-UHFFFAOYSA-N
XLogP2.51
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2475156
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
(3-chlorophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531667
[2-(cyclohexylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531679
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3450676
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2122325
1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531627
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 3487465) is cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is N#CCOC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is CCFVJPRMBSAHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c19-11-13-24-18(21)15-7-9-16(10-8-15)25(22,23)20-12-3-5-14-4-1-2-6-17(14)20/h1-2,4,6-10H,3,5,12-13H2.
What are the key properties of cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 356.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 3487465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).