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

C24H23NO4S — CID 16531627

IUPAC1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-18(19-8-3-2-4-9-19)29-24(26)21-13-15-22(16-14-21)30(27,28)25-17-7-11-20-10-5-6-12-23(20)25/h2-6,8-10,12-16,18H,7,11,17H2,1H3
InChIKeyZYAVWYMJWXWAGN-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.75
Rot. Bonds5

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

1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 16531627) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID16531627
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-18(19-8-3-2-4-9-19)29-24(26)21-13-15-22(16-14-21)30(27,28)25-17-7-11-20-10-5-6-12-23(20)25/h2-6,8-10,12-16,18H,7,11,17H2,1H3
InChIKeyZYAVWYMJWXWAGN-UHFFFAOYSA-N
XLogP4.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-cyanoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2475156
[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
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
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 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 16531627) is 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is ZYAVWYMJWXWAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-18(19-8-3-2-4-9-19)29-24(26)21-13-15-22(16-14-21)30(27,28)25-17-7-11-20-10-5-6-12-23(20)25/h2-6,8-10,12-16,18H,7,11,17H2,1H3.
What are the key properties of 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 421.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 16531627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).