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

C18H17NO5S — CID 4869828

IUPAC2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)13-6-8-16(9-7-13)25(23,24)19-11-15-5-3-2-4-14(15)10-17(19)18(21)22/h2-9,17H,10-11H2,1H3,(H,21,22)
InChIKeyWXWAEKGUDCKITB-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.09
Rot. Bonds4

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

2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 4869828) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID4869828
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)13-6-8-16(9-7-13)25(23,24)19-11-15-5-3-2-4-14(15)10-17(19)18(21)22/h2-9,17H,10-11H2,1H3,(H,21,22)
InChIKeyWXWAEKGUDCKITB-UHFFFAOYSA-N
XLogP2.09
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid
CID 444698
1-(4-Acetylbenzenesulfonyl)piperidine-2-carboxylic acid
CID 3760804
(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-[2-(4-Methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 5102479
2-(Naphthalene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3773165
Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
CID 863775
[(R)-2-(4-Benzoyl-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-oxo-acetic acid
CID 44299821
Oxo-{(R)-2-[4-((E)-styryl)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinolin-3-yl}-acetic acid
CID 44300006
[(R)-2-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-oxo-acetic acid
CID 44300033
2-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid
CID 44300231

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 4869828) is 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WXWAEKGUDCKITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12(20)13-6-8-16(9-7-13)25(23,24)19-11-15-5-3-2-4-14(15)10-17(19)18(21)22/h2-9,17H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 4869828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).