2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid

C23H21NO5S — CID 515148

IUPAC2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO5S/c25-22(24-15-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)20-10-12-21(13-11-20)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27)
InChIKeyWSWYXZAWYBTTJT-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.07
Rot. Bonds8

About 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515148) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515148
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO5S/c25-22(24-15-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)20-10-12-21(13-11-20)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27)
InChIKeyWSWYXZAWYBTTJT-UHFFFAOYSA-N
XLogP3.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-phenylphenyl)acetamide
CID 71584523
2-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 78761130
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
2-chloro-N-[[4-(4-phenylphenyl)phenyl]methyl]acetamide
CID 146595387
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-2-(4-phenylphenyl)acetamide
CID 71583022
N-benzyl-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzamide
CID 24676607
N-benzyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859579
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2427732
N-benzyl-4-[(4-phenylphenyl)sulfonylamino]benzamide
CID 46386320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid (CID 515148) is 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is WSWYXZAWYBTTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c25-22(24-15-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)20-10-12-21(13-11-20)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 423.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).