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

C18H19NO4S — CID 167892514

IUPAC2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(N2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-2-24(22,23)17-7-5-16(6-8-17)19-10-9-13-11-14(18(20)21)3-4-15(13)12-19/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)
InChIKeyBTTUAOUFKHILFH-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.74
Rot. Bonds4

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

2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 167892514) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID167892514
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(N2CCc3cc(C(=O)O)ccc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-2-24(22,23)17-7-5-16(6-8-17)19-10-9-13-11-14(18(20)21)3-4-15(13)12-19/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)
InChIKeyBTTUAOUFKHILFH-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline
CID 53410190
bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
CID 174945351
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456
[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572164
N-(4-ethylsulfonylphenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 39862925
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 28604312
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
1-(2-methylsulfonylacetyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382365
(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146193497
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 167892514) is 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CCS(=O)(=O)c1ccc(N2CCc3cc(C(=O)O)ccc3C2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is BTTUAOUFKHILFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-24(22,23)17-7-5-16(6-8-17)19-10-9-13-11-14(18(20)21)3-4-15(13)12-19/h3-8,11H,2,9-10,12H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 167892514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).