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

C14H20N2O4S — CID 114806398

IUPAC2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C14H20N2O4S/c1-14(2,3)15-21(19,20)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12,15H,8-9H2,1-3H3,(H,17,18)
InChIKeyXCYIWUWVKHSVBQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.30
Rot. Bonds3

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

2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 114806398) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID114806398
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C14H20N2O4S/c1-14(2,3)15-21(19,20)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12,15H,8-9H2,1-3H3,(H,17,18)
InChIKeyXCYIWUWVKHSVBQ-UHFFFAOYSA-N
XLogP1.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 114806398) is 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(C)(C)NS(=O)(=O)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is XCYIWUWVKHSVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(2,3)15-21(19,20)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12,15H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 114806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).