[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C19H18N2O4S — CID 2475156

IUPAC[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C19H18N2O4S/c1-14(13-20)25-19(22)16-8-10-17(11-9-16)26(23,24)21-12-4-6-15-5-2-3-7-18(15)21/h2-3,5,7-11,14H,4,6,12H2,1H3/t14-/m0/s1
InChIKeyWTFRZUDUXYVLNU-AWEZNQCLSA-N
MW370.43 g/mol
LogP2.90
Rot. Bonds4

About [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 2475156) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID2475156
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C19H18N2O4S/c1-14(13-20)25-19(22)16-8-10-17(11-9-16)26(23,24)21-12-4-6-15-5-2-3-7-18(15)21/h2-3,5,7-11,14H,4,6,12H2,1H3/t14-/m0/s1
InChIKeyWTFRZUDUXYVLNU-AWEZNQCLSA-N
XLogP2.90
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531627
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3331319
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4655934
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
(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
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
(2-oxooxolan-3-yl) 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3961029
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 2475156) is [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is C[C@@H](C#N)OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is WTFRZUDUXYVLNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-14(13-20)25-19(22)16-8-10-17(11-9-16)26(23,24)21-12-4-6-15-5-2-3-7-18(15)21/h2-3,5,7-11,14H,4,6,12H2,1H3/t14-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 370.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2475156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).