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

C18H19NO5S — CID 2793683

IUPAC2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeyRXVNXBWESPXHFR-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.29
Rot. Bonds5

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

2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2793683) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2793683
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeyRXVNXBWESPXHFR-UHFFFAOYSA-N
XLogP2.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2793683) is 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RXVNXBWESPXHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 2793683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).