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

C18H19NO4S — CID 5102479

IUPAC2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14-4-2-3-5-16(14)17(19)12-18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
InChIKeyLZTVABFKIFINKQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.76
Rot. Bonds4

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

2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 5102479) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID5102479
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14-4-2-3-5-16(14)17(19)12-18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
InChIKeyLZTVABFKIFINKQ-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 5102479) is 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is LZTVABFKIFINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14-4-2-3-5-16(14)17(19)12-18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 345.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 5102479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).