oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C21H23NO5S — CID 24518652

IUPACoxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCC1CCCO1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23NO5S/c23-21(27-15-19-6-3-13-26-19)17-7-9-20(10-8-17)28(24,25)22-12-11-16-4-1-2-5-18(16)14-22/h1-2,4-5,7-10,19H,3,6,11-15H2
InChIKeyINLWWROURCDZJJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.77
Rot. Bonds5

About oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 24518652) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID24518652
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameoxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCC1CCCO1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H23NO5S/c23-21(27-15-19-6-3-13-26-19)17-7-9-20(10-8-17)28(24,25)22-12-11-16-4-1-2-5-18(16)14-22/h1-2,4-5,7-10,19H,3,6,11-15H2
InChIKeyINLWWROURCDZJJ-UHFFFAOYSA-N
XLogP2.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42904771
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 71905375
N-[2-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95150814
methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
CID 24621773
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42980210
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 16500941
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 24518652) is oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(OCC1CCCO1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is INLWWROURCDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c23-21(27-15-19-6-3-13-26-19)17-7-9-20(10-8-17)28(24,25)22-12-11-16-4-1-2-5-18(16)14-22/h1-2,4-5,7-10,19H,3,6,11-15H2.
What are the key properties of oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 401.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 24518652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).