2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H21NO4S — CID 63858200

IUPAC2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11(2)8-10-21(19,20)16-9-7-12-5-3-4-6-13(12)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyJLFVXIBUMRNVBS-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.05
Rot. Bonds5

About 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 63858200) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID63858200
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)CCS(=O)(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11(2)8-10-21(19,20)16-9-7-12-5-3-4-6-13(12)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyJLFVXIBUMRNVBS-UHFFFAOYSA-N
XLogP2.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-prop-2-enylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79673378
2-(cyclopropylsulfamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 114805857
2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067131
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65066841
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212681
ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 63858200) is 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(C)CCS(=O)(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is JLFVXIBUMRNVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)8-10-21(19,20)16-9-7-12-5-3-4-6-13(12)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 63858200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).