2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

C22H19NO7S — CID 70115185

IUPAC2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO7S/c1-13-10-15(23-21(25)22(26)27)11-14(2)20(13)30-18-9-8-16(24)12-19(18)31(28,29)17-6-4-3-5-7-17/h3-12,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyNTGMZSSFCWDUNH-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 70115185) has the molecular formula C22H19NO7S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID70115185
Molecular FormulaC22H19NO7S
Molecular Weight441.46 g/mol
Exact Mass441.09
IUPAC Name2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO7S/c1-13-10-15(23-21(25)22(26)27)11-14(2)20(13)30-18-9-8-16(24)12-19(18)31(28,29)17-6-4-3-5-7-17/h3-12,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyNTGMZSSFCWDUNH-UHFFFAOYSA-N
XLogP3.66
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (CID 70115185) is 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is NTGMZSSFCWDUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7S/c1-13-10-15(23-21(25)22(26)27)11-14(2)20(13)30-18-9-8-16(24)12-19(18)31(28,29)17-6-4-3-5-7-17/h3-12,24H,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 441.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 70115185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).