(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H24N2O5S — CID 42899220

IUPAC(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)OC(C)C(N)=O)c1
InChIInChI=1S/C21H24N2O5S/c1-13-8-9-14(2)19(10-13)29(26,27)23-12-17-7-5-4-6-16(17)11-18(23)21(25)28-15(3)20(22)24/h4-10,15,18H,11-12H2,1-3H3,(H2,22,24)
InChIKeyWPMHDERUCODCHM-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.84
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 42899220) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID42899220
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)OC(C)C(N)=O)c1
InChIInChI=1S/C21H24N2O5S/c1-13-8-9-14(2)19(10-13)29(26,27)23-12-17-7-5-4-6-16(17)11-18(23)21(25)28-15(3)20(22)24/h4-10,15,18H,11-12H2,1-3H3,(H2,22,24)
InChIKeyWPMHDERUCODCHM-UHFFFAOYSA-N
XLogP1.84
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42899219
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53034838
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42942224
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8558759
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8558717
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40775805
(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

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 42899220) is (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)OC(C)C(N)=O)c1.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is WPMHDERUCODCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-8-9-14(2)19(10-13)29(26,27)23-12-17-7-5-4-6-16(17)11-18(23)21(25)28-15(3)20(22)24/h4-10,15,18H,11-12H2,1-3H3,(H2,22,24).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-(2,5-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 42899220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).