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

C22H18FNO5S — CID 71602249

IUPAC2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)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)
InChIKeyCREFCFAJHQSGNR-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.72
Rot. Bonds7

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

2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid (PubChem CID 71602249) has the molecular formula C22H18FNO5S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid
PubChem CID71602249
Molecular FormulaC22H18FNO5S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)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)
InChIKeyCREFCFAJHQSGNR-UHFFFAOYSA-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 ≤ 500427.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CID 138105957
2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
CID 134821990
2-[4-[4-(2-Anilino-2-oxo-ethyl)phenyl]phenyl]sulfonylacetic acid
CID 515147
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 118395885
N-(2,4-difluorophenyl)-2-(4-((2-(4-ethylsulfonylphenyl)acetyl)amino)-2-fluorophenyl)-2-methylpropanamide
CID 137796283
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 141761792
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-N-(4-fluorophenyl)-2-methylpropanamide
CID 145232219
2-[4-[3-(Phenylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
CID 515151
2-[4-[3-(2-Anilino-2-oxo-ethyl)phenyl]phenyl]sulfonylacetic acid
CID 515155
(Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 46230743
2-(4-ethylsulfonylphenyl)-N-(4-phenylphenyl)acetamide
CID 122187579
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-N-(3-fluorophenyl)-2-methylpropanamide
CID 145979726

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid (CID 71602249) is 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid is O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
The InChIKey is CREFCFAJHQSGNR-UHFFFAOYSA-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).
What are the key properties of 2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid?
2-[2-[4-[4-[(2-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid has a molecular weight of 427.45 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-fluoroacetyl)amino]phenyl]phenyl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 71602249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).