2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid

C21H21NO5S — CID 139921957

IUPAC2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H21NO5S/c23-21(24)15-28(25,26)12-4-6-16-5-3-8-19(13-16)27-14-18-11-10-17-7-1-2-9-20(17)22-18/h1-3,5,7-11,13H,4,6,12,14-15H2,(H,23,24)
InChIKeyIVJLIIJJTYUWFB-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.25
Rot. Bonds9

About 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid

2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid (PubChem CID 139921957) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
PubChem CID139921957
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H21NO5S/c23-21(24)15-28(25,26)12-4-6-16-5-3-8-19(13-16)27-14-18-11-10-17-7-1-2-9-20(17)22-18/h1-3,5,7-11,13H,4,6,12,14-15H2,(H,23,24)
InChIKeyIVJLIIJJTYUWFB-UHFFFAOYSA-N
XLogP3.25
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid
CID 139921752
2-[(3-hexylphenoxy)methyl]quinoline
CID 14349142
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
[3-(quinolin-2-ylmethoxy)phenyl]boronic acid
CID 43327889
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616018
3-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 57172256
(2S)-2-phenyl-2-[3-(quinolin-2-ylmethoxy)anilino]acetic acid
CID 57268488
2-[[3-[2-(2-methoxycyclopentyl)ethyl]phenoxy]methyl]quinoline
CID 54104151

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid?
The IUPAC name of 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid (CID 139921957) is 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid?
The canonical SMILES for 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)CCCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid?
The InChIKey is IVJLIIJJTYUWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c23-21(24)15-28(25,26)12-4-6-16-5-3-8-19(13-16)27-14-18-11-10-17-7-1-2-9-20(17)22-18/h1-3,5,7-11,13H,4,6,12,14-15H2,(H,23,24).
What are the key properties of 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid?
2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid is sourced from PubChem (CID 139921957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).