2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

C17H18FNO4S — CID 163763260

IUPAC2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(S(=O)(=O)C1=CC=C(F)CC1)CC2
InChIInChI=1S/C17H18FNO4S/c18-15-3-5-16(6-4-15)24(22,23)19-8-7-13-2-1-12(10-17(20)21)9-14(13)11-19/h1-3,5,9H,4,6-8,10-11H2,(H,20,21)
InChIKeyMABARKGNDRANHM-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (PubChem CID 163763260) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
PubChem CID163763260
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CN(S(=O)(=O)C1=CC=C(F)CC1)CC2
InChIInChI=1S/C17H18FNO4S/c18-15-3-5-16(6-4-15)24(22,23)19-8-7-13-2-1-12(10-17(20)21)9-14(13)11-19/h1-3,5,9H,4,6-8,10-11H2,(H,20,21)
InChIKeyMABARKGNDRANHM-UHFFFAOYSA-N
XLogP2.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid with MolForge

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Related Compounds

2-[2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3861969
2-[3-[[(4-Butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 18376046
2-[3-[[Methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid
CID 22246947
2-[3-[1-(4-Fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862930
2-[3-[1-(4-Fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
CID 24863091
2-[3-[1-(4-Fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid
CID 24863257
2-[5-[1-(4-Fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
CID 24863260
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
CID 24863688
methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate
CID 24863689
2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 24863690
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 24863692
Methyl 2-(2-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl)acetate
CID 24863773

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (CID 163763260) is 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is O=C(O)Cc1ccc2c(c1)CN(S(=O)(=O)C1=CC=C(F)CC1)CC2.
What is the InChIKey of 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The InChIKey is MABARKGNDRANHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c18-15-3-5-16(6-4-15)24(22,23)19-8-7-13-2-1-12(10-17(20)21)9-14(13)11-19/h1-3,5,9H,4,6-8,10-11H2,(H,20,21).
What are the key properties of 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is sourced from PubChem (CID 163763260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).