2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C17H17NO4S — CID 2793644

IUPAC2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1S(=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)
InChIKeyICIVFNJHEOEAAI-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.45
Rot. Bonds4

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

2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 2793644) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID2793644
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CCN1S(=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)
InChIKeyICIVFNJHEOEAAI-UHFFFAOYSA-N
XLogP2.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 2793644) is 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is ICIVFNJHEOEAAI-UHFFFAOYSA-N. 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).
What are the key properties of 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 2793644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).