2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid

C25H21NO5S — CID 22241421

IUPAC2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
SMILESCc1cccc(CS(=O)(=O)c2cccc(OCc3ccc4ccccc4n3)c2)c1C(=O)O
InChIInChI=1S/C25H21NO5S/c1-17-6-4-8-19(24(17)25(27)28)16-32(29,30)22-10-5-9-21(14-22)31-15-20-13-12-18-7-2-3-11-23(18)26-20/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyHZXKDTRSSUYMCV-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.79
Rot. Bonds7

About 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid

2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid (PubChem CID 22241421) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
PubChem CID22241421
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Name2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
SMILESCc1cccc(CS(=O)(=O)c2cccc(OCc3ccc4ccccc4n3)c2)c1C(=O)O
InChIInChI=1S/C25H21NO5S/c1-17-6-4-8-19(24(17)25(27)28)16-32(29,30)22-10-5-9-21(14-22)31-15-20-13-12-18-7-2-3-11-23(18)26-20/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyHZXKDTRSSUYMCV-UHFFFAOYSA-N
XLogP4.79
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
CID 174451431
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616018
2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241388
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
2-methyl-6-[[3-(pyridin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22241542
methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
CID 157213046
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid (CID 22241421) is 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid is Cc1cccc(CS(=O)(=O)c2cccc(OCc3ccc4ccccc4n3)c2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid?
The InChIKey is HZXKDTRSSUYMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-17-6-4-8-19(24(17)25(27)28)16-32(29,30)22-10-5-9-21(14-22)31-15-20-13-12-18-7-2-3-11-23(18)26-20/h2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid?
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid has a molecular weight of 447.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 22241421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).