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

C12H17N3O3S — CID 47081758

IUPAC(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C12H17N3O3S/c1-14(2)19(17,18)15-8-10-6-4-3-5-9(10)7-11(15)12(13)16/h3-6,11H,7-8H2,1-2H3,(H2,13,16)/t11-/m0/s1
InChIKeyCYMAJRNZPQQMMG-NSHDSACASA-N
MW283.35 g/mol
LogP-0.29
Rot. Bonds3

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

(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 47081758) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID47081758
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C12H17N3O3S/c1-14(2)19(17,18)15-8-10-6-4-3-5-9(10)7-11(15)12(13)16/h3-6,11H,7-8H2,1-2H3,(H2,13,16)/t11-/m0/s1
InChIKeyCYMAJRNZPQQMMG-NSHDSACASA-N
XLogP-0.29
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.29
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-carboxylic acid
CID 28788189
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935678
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61143023
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 79555256
methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
CID 42888455
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70166082

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 47081758) is (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CYMAJRNZPQQMMG-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-14(2)19(17,18)15-8-10-6-4-3-5-9(10)7-11(15)12(13)16/h3-6,11H,7-8H2,1-2H3,(H2,13,16)/t11-/m0/s1.
What are the key properties of (3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 283.35 g/mol, XLogP of -0.29, 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-carboxamide is sourced from PubChem (CID 47081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).