2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid

C15H15NO5S — CID 872546

IUPAC2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H15NO5S/c1-22(19,20)16(11-15(17)18)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyPYMPOUVCFQXMEM-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.33
Rot. Bonds6

About 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid

2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid (PubChem CID 872546) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid
PubChem CID872546
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H15NO5S/c1-22(19,20)16(11-15(17)18)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyPYMPOUVCFQXMEM-UHFFFAOYSA-N
XLogP2.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)sulfonyl]-N-phenylglycine
CID 362726
2-(4-ethoxy-N-methylsulfonylanilino)-N-phenylacetamide
CID 745831
N-(2-ethoxyphenyl)-N-(phenylsulfonyl)glycine
CID 807924
N-(4-ethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 1102371
N-[(4-ethoxyphenyl)sulfonyl]-N-phenylglycine
CID 1120944
N-(4-ethoxyphenyl)-N-[(4-fluorophenyl)sulfonyl]glycine
CID 1266057
N-hydroxy-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 44454891
[(3-Mercapto-2-methyl-propionyl)-(4-propoxy-phenyl)-amino]-acetic acid
CID 44458652
[(4-Ethoxy-phenyl)-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44458653
[(3-Mercapto-2-methyl-propionyl)-(4-phenoxy-phenyl)-amino]-acetic acid
CID 44459281
N-(3-methoxyphenyl)-N-(phenylsulfonyl)glycine
CID 743110
N-(3,4-dimethoxyphenyl)-N-(methylsulfonyl)glycine
CID 1203939

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid?
The IUPAC name of 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid (CID 872546) is 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid?
The canonical SMILES for 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid?
The InChIKey is PYMPOUVCFQXMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-22(19,20)16(11-15(17)18)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid?
2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid has a molecular weight of 321.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-phenoxyanilino)acetic acid is sourced from PubChem (CID 872546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).