6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C15H15N3O4S — CID 122447420

IUPAC6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(NS(=O)(=O)c3ccccn3)ccc2C1
InChIInChI=1S/C15H15N3O4S/c19-15(20)18-8-6-11-9-13(5-4-12(11)10-18)17-23(21,22)14-3-1-2-7-16-14/h1-5,7,9,17H,6,8,10H2,(H,19,20)
InChIKeyBEAQVUFFCVRFRK-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.92
Rot. Bonds3

About 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 122447420) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID122447420
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(NS(=O)(=O)c3ccccn3)ccc2C1
InChIInChI=1S/C15H15N3O4S/c19-15(20)18-8-6-11-9-13(5-4-12(11)10-18)17-23(21,22)14-3-1-2-7-16-14/h1-5,7,9,17H,6,8,10H2,(H,19,20)
InChIKeyBEAQVUFFCVRFRK-UHFFFAOYSA-N
XLogP1.92
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447407
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 135359074
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 16944267
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-methylbenzenesulfonamide
CID 16944316
N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide
CID 167097039
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
CID 16944307
2-(pyridin-2-ylsulfonylsulfamoyl)acetic acid
CID 118860101
6-[[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 170158735

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 122447420) is 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2cc(NS(=O)(=O)c3ccccn3)ccc2C1.
What is the InChIKey of 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BEAQVUFFCVRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c19-15(20)18-8-6-11-9-13(5-4-12(11)10-18)17-23(21,22)14-3-1-2-7-16-14/h1-5,7,9,17H,6,8,10H2,(H,19,20).
What are the key properties of 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 333.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 122447420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).