5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid

C21H21NO4S — CID 18533065

IUPAC5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H21NO4S/c23-21(24)18(11-6-9-16-7-2-1-3-8-16)15-27(25,26)20-14-13-17-10-4-5-12-19(17)22-20/h1-5,7-8,10,12-14,18H,6,9,11,15H2,(H,23,24)
InChIKeyYWRAVZYPGDZRPT-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.73
Rot. Bonds8

About 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid

5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid (PubChem CID 18533065) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid.

Molecular Properties

Compound Name5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid
PubChem CID18533065
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H21NO4S/c23-21(24)18(11-6-9-16-7-2-1-3-8-16)15-27(25,26)20-14-13-17-10-4-5-12-19(17)22-20/h1-5,7-8,10,12-14,18H,6,9,11,15H2,(H,23,24)
InChIKeyYWRAVZYPGDZRPT-UHFFFAOYSA-N
XLogP3.73
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid?
The IUPAC name of 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid (CID 18533065) is 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid.
What is the SMILES notation for 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid?
The canonical SMILES for 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid is O=C(O)C(CCCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2n1.
What is the InChIKey of 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid?
The InChIKey is YWRAVZYPGDZRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-21(24)18(11-6-9-16-7-2-1-3-8-16)15-27(25,26)20-14-13-17-10-4-5-12-19(17)22-20/h1-5,7-8,10,12-14,18H,6,9,11,15H2,(H,23,24).
What are the key properties of 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid?
5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(quinolin-2-ylsulfonylmethyl)pentanoic acid is sourced from PubChem (CID 18533065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).