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

C12H16N2O4S — CID 114385367

IUPAC2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNS(=O)(=O)CCN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C12H16N2O4S/c13-19(17,18)6-5-14-8-10-4-2-1-3-9(10)7-11(14)12(15)16/h1-4,11H,5-8H2,(H,15,16)(H2,13,17,18)
InChIKeyPLEUCVSVCUNJNB-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.21
Rot. Bonds4

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

2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 114385367) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID114385367
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNS(=O)(=O)CCN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C12H16N2O4S/c13-19(17,18)6-5-14-8-10-4-2-1-3-9(10)7-11(14)12(15)16/h1-4,11H,5-8H2,(H,15,16)(H2,13,17,18)
InChIKeyPLEUCVSVCUNJNB-UHFFFAOYSA-N
XLogP-0.21
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11266538
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-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107007899
(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103034762

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 114385367) is 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is NS(=O)(=O)CCN1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PLEUCVSVCUNJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c13-19(17,18)6-5-14-8-10-4-2-1-3-9(10)7-11(14)12(15)16/h1-4,11H,5-8H2,(H,15,16)(H2,13,17,18).
What are the key properties of 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114385367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).