ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C25H33NO6S — CID 46276464

IUPACethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(OCC)c(OCC)cc2CCN1S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C25H33NO6S/c1-6-30-22-14-19-11-12-26(33(28,29)24-10-9-17(4)13-18(24)5)21(16-25(27)32-8-3)20(19)15-23(22)31-7-2/h9-10,13-15,21H,6-8,11-12,16H2,1-5H3
InChIKeySAHONAURMHGJGJ-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.34
Rot. Bonds9

About ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46276464) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID46276464
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Nameethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(OCC)c(OCC)cc2CCN1S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C25H33NO6S/c1-6-30-22-14-19-11-12-26(33(28,29)24-10-9-17(4)13-18(24)5)21(16-25(27)32-8-3)20(19)15-23(22)31-7-2/h9-10,13-15,21H,6-8,11-12,16H2,1-5H3
InChIKeySAHONAURMHGJGJ-UHFFFAOYSA-N
XLogP4.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46274581
2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347694
methyl 2-[(1S)-2-(3,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705038
methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705043
methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705030
methyl 2-[(1S)-6,7-diethoxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92716011
2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711506
methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711248
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706150
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46276464) is ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOC(=O)CC1c2cc(OCC)c(OCC)cc2CCN1S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is SAHONAURMHGJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-6-30-22-14-19-11-12-26(33(28,29)24-10-9-17(4)13-18(24)5)21(16-25(27)32-8-3)20(19)15-23(22)31-7-2/h9-10,13-15,21H,6-8,11-12,16H2,1-5H3.
What are the key properties of ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 475.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dimethylphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46276464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).