(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H22NO4S- — CID 2384272

IUPAC(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-])c1C
InChIInChI=1S/C20H23NO4S/c1-12-9-13(2)15(4)19(14(12)3)26(24,25)21-11-17-8-6-5-7-16(17)10-18(21)20(22)23/h5-9,18H,10-11H2,1-4H3,(H,22,23)/p-1/t18-/m0/s1
InChIKeyOSUKPZFWKIPYLF-SFHVURJKSA-M
MW372.47 g/mol
LogP1.79
Rot. Bonds3

About (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2384272) has the molecular formula C20H22NO4S- and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2384272
Molecular FormulaC20H22NO4S-
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-])c1C
InChIInChI=1S/C20H23NO4S/c1-12-9-13(2)15(4)19(14(12)3)26(24,25)21-11-17-8-6-5-7-16(17)10-18(21)20(22)23/h5-9,18H,10-11H2,1-4H3,(H,22,23)/p-1/t18-/m0/s1
InChIKeyOSUKPZFWKIPYLF-SFHVURJKSA-M
XLogP1.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418454
(3S)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418453
N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4037066
(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2467695
3-(2-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 158238918
3-(4-methylphenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 159892506

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2384272) is (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-])c1C.
What is the InChIKey of (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is OSUKPZFWKIPYLF-SFHVURJKSA-M. The full InChI is InChI=1S/C20H23NO4S/c1-12-9-13(2)15(4)19(14(12)3)26(24,25)21-11-17-8-6-5-7-16(17)10-18(21)20(22)23/h5-9,18H,10-11H2,1-4H3,(H,22,23)/p-1/t18-/m0/s1.
What are the key properties of (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2384272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).