2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H20N2O4S — CID 77094995

IUPAC2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(CN2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H20N2O4S/c1-19-25(23,24)16-8-6-13(7-9-16)11-20-12-15-5-3-2-4-14(15)10-17(20)18(21)22/h2-9,17,19H,10-12H2,1H3,(H,21,22)
InChIKeyAUHGNGJVWVINHX-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.61
Rot. Bonds5

About 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 77094995) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID77094995
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(CN2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H20N2O4S/c1-19-25(23,24)16-8-6-13(7-9-16)11-20-12-15-5-3-2-4-14(15)10-17(20)18(21)22/h2-9,17,19H,10-12H2,1H3,(H,21,22)
InChIKeyAUHGNGJVWVINHX-UHFFFAOYSA-N
XLogP1.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[5-(methylsulfamoyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196052
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107044914
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
(3S)-2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895999
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367
2-(2,3-dichloroprop-2-enyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 79173783

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 77094995) is 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CNS(=O)(=O)c1ccc(CN2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AUHGNGJVWVINHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-19-25(23,24)16-8-6-13(7-9-16)11-20-12-15-5-3-2-4-14(15)10-17(20)18(21)22/h2-9,17,19H,10-12H2,1H3,(H,21,22).
What are the key properties of 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 77094995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).