2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C18H19NO4S — CID 121365646

IUPAC2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-2-13-3-7-17(8-4-13)24(22,23)19-10-9-14-11-15(18(20)21)5-6-16(14)12-19/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)
InChIKeyRTUAOFURLRKQBN-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.69
Rot. Bonds4

About 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 121365646) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID121365646
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-2-13-3-7-17(8-4-13)24(22,23)19-10-9-14-11-15(18(20)21)5-6-16(14)12-19/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)
InChIKeyRTUAOFURLRKQBN-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 121365646) is 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc3C2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is RTUAOFURLRKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-13-3-7-17(8-4-13)24(22,23)19-10-9-14-11-15(18(20)21)5-6-16(14)12-19/h3-8,11H,2,9-10,12H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 121365646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).