2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C11H13NO4S — CID 3770655

IUPAC2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C11H13NO4S/c1-17(15,16)12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyIMIKNCFPHJZMGM-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.46
Rot. Bonds2

About 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3770655) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3770655
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C11H13NO4S/c1-17(15,16)12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyIMIKNCFPHJZMGM-UHFFFAOYSA-N
XLogP0.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 2733226
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid
CID 444698
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 95489
(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712398
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid hydrochloride
CID 2724135
(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
EU 4865
CID 132472
(R,S)S 2-(3-Acetylsulfanyl-2-methyl-propionyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 12883918
2-(3-Mercapto-2-methyl-propionyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 12942866

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3770655) is 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CS(=O)(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IMIKNCFPHJZMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-17(15,16)12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3770655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).