2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H26N2O3S — CID 42888418

IUPAC2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(N)=O)c(C)c1C
InChIInChI=1S/C21H26N2O3S/c1-12-13(2)15(4)20(16(5)14(12)3)27(25,26)23-11-18-9-7-6-8-17(18)10-19(23)21(22)24/h6-9,19H,10-11H2,1-5H3,(H2,22,24)
InChIKeyZKULMNPNNXXCKR-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.83
Rot. Bonds3

About 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42888418) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID42888418
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(N)=O)c(C)c1C
InChIInChI=1S/C21H26N2O3S/c1-12-13(2)15(4)20(16(5)14(12)3)27(25,26)23-11-18-9-7-6-8-17(18)10-19(23)21(22)24/h6-9,19H,10-11H2,1-5H3,(H2,22,24)
InChIKeyZKULMNPNNXXCKR-UHFFFAOYSA-N
XLogP2.83
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2384272
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49454428
methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
CID 42888455
(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61143023
(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2415548
(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2409542
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42888418) is 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1c(C)c(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(N)=O)c(C)c1C.
What is the InChIKey of 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZKULMNPNNXXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-12-13(2)15(4)20(16(5)14(12)3)27(25,26)23-11-18-9-7-6-8-17(18)10-19(23)21(22)24/h6-9,19H,10-11H2,1-5H3,(H2,22,24).
What are the key properties of 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42888418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).