2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid

C26H21NO5S — CID 515164

IUPAC2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1
InChIInChI=1S/C26H21NO5S/c28-25(29)17-33(31,32)23-13-11-18(12-14-23)20-7-4-8-21(15-20)26(30)27-16-22-9-3-6-19-5-1-2-10-24(19)22/h1-15H,16-17H2,(H,27,30)(H,28,29)
InChIKeyKCTIDOMJANTHLC-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid

2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (PubChem CID 515164) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
PubChem CID515164
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1
InChIInChI=1S/C26H21NO5S/c28-25(29)17-33(31,32)23-13-11-18(12-14-23)20-7-4-8-21(15-20)26(30)27-16-22-9-3-6-19-5-1-2-10-24(19)22/h1-15H,16-17H2,(H,27,30)(H,28,29)
InChIKeyKCTIDOMJANTHLC-UHFFFAOYSA-N
XLogP4.30
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid (CID 515164) is 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1.
What is the InChIKey of 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
The InChIKey is KCTIDOMJANTHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S/c28-25(29)17-33(31,32)23-13-11-18(12-14-23)20-7-4-8-21(15-20)26(30)27-16-22-9-3-6-19-5-1-2-10-24(19)22/h1-15H,16-17H2,(H,27,30)(H,28,29).
What are the key properties of 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid has a molecular weight of 459.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).