2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid

C22H18FNO5S — CID 71602252

IUPAC2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)C[18F])cc2)cc1
InChIInChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)/i23-1
InChIKeyCREFCFAJHQSGNR-VNRZBHCFSA-N
MW426.46 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid

2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid (PubChem CID 71602252) has the molecular formula C22H18FNO5S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid
PubChem CID71602252
Molecular FormulaC22H18FNO5S
Molecular Weight426.46 g/mol
Exact Mass426.09
IUPAC Name2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)C[18F])cc2)cc1
InChIInChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)/i23-1
InChIKeyCREFCFAJHQSGNR-VNRZBHCFSA-N
XLogP3.72
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid (CID 71602252) is 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid is O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)C[18F])cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
The InChIKey is CREFCFAJHQSGNR-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H18FNO5S/c23-14-21(25)24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)30(28,29)20-4-2-1-3-17(20)13-22(26)27/h1-12H,13-14H2,(H,24,25)(H,26,27)/i23-1.
What are the key properties of 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid has a molecular weight of 426.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[(2-(18F)fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 71602252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).