2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C17H16NO4S- — CID 6930319

IUPAC2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C([O-])C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c19-17(20)12-16-15-9-5-4-6-13(15)10-11-18(16)23(21,22)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,19,20)/p-1/t16-/m0/s1
InChIKeyICIVFNJHEOEAAI-INIZCTEOSA-M
MW330.38 g/mol
LogP1.11
Rot. Bonds4

About 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 6930319) has the molecular formula C17H16NO4S- and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID6930319
Molecular FormulaC17H16NO4S-
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C([O-])C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO4S/c19-17(20)12-16-15-9-5-4-6-13(15)10-11-18(16)23(21,22)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,19,20)/p-1/t16-/m0/s1
InChIKeyICIVFNJHEOEAAI-INIZCTEOSA-M
XLogP1.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391797
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 92700154
[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23910364
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
CID 92699904
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 6930319) is 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C([O-])C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is ICIVFNJHEOEAAI-INIZCTEOSA-M. The full InChI is InChI=1S/C17H17NO4S/c19-17(20)12-16-15-9-5-4-6-13(15)10-11-18(16)23(21,22)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,19,20)/p-1/t16-/m0/s1.
What are the key properties of 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 6930319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).