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

C12H16N2O4S — CID 28788189

IUPAC(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-13(2)19(17,18)14-8-10-6-4-3-5-9(10)7-11(14)12(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyGGZLXLCOLPECHY-NSHDSACASA-N
MW284.34 g/mol
LogP0.30
Rot. Bonds3

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

(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 28788189) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID28788189
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-13(2)19(17,18)14-8-10-6-4-3-5-9(10)7-11(14)12(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyGGZLXLCOLPECHY-NSHDSACASA-N
XLogP0.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 105360691
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523901
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
2-[(4-methoxyphenyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77316130
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 28788189) is (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN(C)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GGZLXLCOLPECHY-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-13(2)19(17,18)14-8-10-6-4-3-5-9(10)7-11(14)12(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 28788189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).