(2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C20H22N2O5S — CID 4260703

IUPAC(2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(N)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-6-8-16(9-7-14)28(25,26)22-11-10-15-4-2-3-5-17(15)18(22)12-20(24)27-13-19(21)23/h2-9,18H,10-13H2,1H3,(H2,21,23)
InChIKeyJKXQWAQXVHCRKS-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.70
Rot. Bonds6

About (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

(2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 4260703) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID4260703
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(N)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-6-8-16(9-7-14)28(25,26)22-11-10-15-4-2-3-5-17(15)18(22)12-20(24)27-13-19(21)23/h2-9,18H,10-13H2,1H3,(H2,21,23)
InChIKeyJKXQWAQXVHCRKS-UHFFFAOYSA-N
XLogP1.70
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 4210317
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CID 4830325
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CID 3349585
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CID 50925116
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CID 3299566
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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 4260703) is (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is JKXQWAQXVHCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14-6-8-16(9-7-14)28(25,26)22-11-10-15-4-2-3-5-17(15)18(22)12-20(24)27-13-19(21)23/h2-9,18H,10-13H2,1H3,(H2,21,23).
What are the key properties of (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
(2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 402.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 4260703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).