2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid

C18H17F2NO5S — CID 47060148

IUPAC2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCCc2cc(F)cc(F)c21
InChIInChI=1S/C18H17F2NO5S/c1-26-15-5-4-11(8-17(22)23)7-16(15)27(24,25)21-6-2-3-12-9-13(19)10-14(20)18(12)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,22,23)
InChIKeyIAJVGSYQQQCLNG-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid

2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid (PubChem CID 47060148) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
PubChem CID47060148
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCCc2cc(F)cc(F)c21
InChIInChI=1S/C18H17F2NO5S/c1-26-15-5-4-11(8-17(22)23)7-16(15)27(24,25)21-6-2-3-12-9-13(19)10-14(20)18(12)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,22,23)
InChIKeyIAJVGSYQQQCLNG-UHFFFAOYSA-N
XLogP2.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
CID 51125516
5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 76866005
2-[3-[(4-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 56816264
2-[3-[(2,5-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060124
5-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxybenzoic acid
CID 56797604
2-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43065877
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
6,8-difluoro-1-[(2R)-2-methoxypropyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 124625585
2-[3-[(3,4-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060127
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
2-[3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060143
2-[3-[(3-fluoro-4-methylphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060132

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid (CID 47060148) is 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCCc2cc(F)cc(F)c21.
What is the InChIKey of 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
The InChIKey is IAJVGSYQQQCLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-26-15-5-4-11(8-17(22)23)7-16(15)27(24,25)21-6-2-3-12-9-13(19)10-14(20)18(12)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,22,23).
What are the key properties of 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid has a molecular weight of 397.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 47060148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).