(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride

C13H19ClN2O4S — CID 141182684

IUPAC(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)CN[C@H](C(=O)O)C2.Cl
InChIInChI=1S/C13H18N2O4S.ClH/c1-8(2)15-20(18,19)11-4-3-9-6-12(13(16)17)14-7-10(9)5-11;/h3-5,8,12,14-15H,6-7H2,1-2H3,(H,16,17);1H/t12-;/m0./s1
InChIKeyLETPQIWAELWIOW-YDALLXLXSA-N
MW334.83 g/mol
LogP0.89
Rot. Bonds4

About (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride

(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 141182684) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
PubChem CID141182684
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)CN[C@H](C(=O)O)C2.Cl
InChIInChI=1S/C13H18N2O4S.ClH/c1-8(2)15-20(18,19)11-4-3-9-6-12(13(16)17)14-7-10(9)5-11;/h3-5,8,12,14-15H,6-7H2,1-2H3,(H,16,17);1H/t12-;/m0./s1
InChIKeyLETPQIWAELWIOW-YDALLXLXSA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 151735343
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
(3R)-7-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 18392778
methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 11314566
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
2-piperidin-1-yl-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981819
(2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanoic acid
CID 79009391
N-(1-cyclohexylethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422097
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 142501010
(3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 86316644
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566070

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 141182684) is (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride is CC(C)NS(=O)(=O)c1ccc2c(c1)CN[C@H](C(=O)O)C2.Cl.
What is the InChIKey of (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is LETPQIWAELWIOW-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18N2O4S.ClH/c1-8(2)15-20(18,19)11-4-3-9-6-12(13(16)17)14-7-10(9)5-11;/h3-5,8,12,14-15H,6-7H2,1-2H3,(H,16,17);1H/t12-;/m0./s1.
What are the key properties of (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 334.83 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 141182684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).