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

C18H18FNO5S — CID 51125516

IUPAC2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C18H18FNO5S/c1-25-15-8-7-12(11-17(21)22)10-16(15)26(23,24)20-9-3-5-13-4-2-6-14(19)18(13)20/h2,4,6-8,10H,3,5,9,11H2,1H3,(H,21,22)
InChIKeyTWBLNHDSDJRVSH-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.60
Rot. Bonds5

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

2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid (PubChem CID 51125516) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
PubChem CID51125516
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C18H18FNO5S/c1-25-15-8-7-12(11-17(21)22)10-16(15)26(23,24)20-9-3-5-13-4-2-6-14(19)18(13)20/h2,4,6-8,10H,3,5,9,11H2,1H3,(H,21,22)
InChIKeyTWBLNHDSDJRVSH-UHFFFAOYSA-N
XLogP2.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
CID 47060148
5-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxybenzoic acid
CID 56797604
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 78843598
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
1-(2,5-dichlorophenyl)sulfonyl-8-fluoro-3,4-dihydro-2H-quinoline
CID 24656900
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 86621011
(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768692
(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296286
naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2540593
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid (CID 51125516) is 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCCc2cccc(F)c21.
What is the InChIKey of 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
The InChIKey is TWBLNHDSDJRVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-25-15-8-7-12(11-17(21)22)10-16(15)26(23,24)20-9-3-5-13-4-2-6-14(19)18(13)20/h2,4,6-8,10H,3,5,9,11H2,1H3,(H,21,22).
What are the key properties of 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid?
2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid has a molecular weight of 379.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 51125516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).