2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C24H31NO6S — CID 46347694

IUPAC2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCCOc1cc2c(cc1OCC)C(CC(=O)O)N(S(=O)(=O)c1c(C)cc(C)cc1C)CC2
InChIInChI=1S/C24H31NO6S/c1-6-30-21-12-18-8-9-25(20(14-23(26)27)19(18)13-22(21)31-7-2)32(28,29)24-16(4)10-15(3)11-17(24)5/h10-13,20H,6-9,14H2,1-5H3,(H,26,27)
InChIKeyJJKXSCZSTKJKTR-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.17
Rot. Bonds8

About 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 46347694) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID46347694
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCCOc1cc2c(cc1OCC)C(CC(=O)O)N(S(=O)(=O)c1c(C)cc(C)cc1C)CC2
InChIInChI=1S/C24H31NO6S/c1-6-30-21-12-18-8-9-25(20(14-23(26)27)19(18)13-22(21)31-7-2)32(28,29)24-16(4)10-15(3)11-17(24)5/h10-13,20H,6-9,14H2,1-5H3,(H,26,27)
InChIKeyJJKXSCZSTKJKTR-UHFFFAOYSA-N
XLogP4.17
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 46347694) is 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is CCOc1cc2c(cc1OCC)C(CC(=O)O)N(S(=O)(=O)c1c(C)cc(C)cc1C)CC2.
What is the InChIKey of 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is JJKXSCZSTKJKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-6-30-21-12-18-8-9-25(20(14-23(26)27)19(18)13-22(21)31-7-2)32(28,29)24-16(4)10-15(3)11-17(24)5/h10-13,20H,6-9,14H2,1-5H3,(H,26,27).
What are the key properties of 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 461.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 46347694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).