(4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate

C21H19NO4S — CID 20850942

IUPAC(4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate
SMILESCc1ccc(OC(=O)CNc2ccccc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-11-13-17(14-12-16)26-21(23)15-22-19-9-5-6-10-20(19)27(24,25)18-7-3-2-4-8-18/h2-14,22H,15H2,1H3
InChIKeyOCRMOQNPOZWYJM-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.85
Rot. Bonds6

About (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate

(4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate (PubChem CID 20850942) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate
PubChem CID20850942
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name(4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate
SMILESCc1ccc(OC(=O)CNc2ccccc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-11-13-17(14-12-16)26-21(23)15-22-19-9-5-6-10-20(19)27(24,25)18-7-3-2-4-8-18/h2-14,22H,15H2,1H3
InChIKeyOCRMOQNPOZWYJM-UHFFFAOYSA-N
XLogP3.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl) 2-[2-(benzenesulfonyl)anilino]acetate
CID 20851016
(4-chloronaphthalen-1-yl) 2-[2-(benzenesulfonyl)anilino]acetate
CID 20851022
methyl 2-[2-ethoxy-3-(4-methylphenyl)sulfonylanilino]acetate
CID 22304005
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
[2-(benzenesulfonyl)phenyl]carbamic acid;hydrochloride
CID 140973464
methyl 2-[2,5-dimethoxy-3-(4-methylphenyl)sulfonylanilino]acetate
CID 22304151
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
(4-methylphenyl) 2-(2-sulfamoylphenyl)acetate
CID 118318708
2-(4-methylphenyl)sulfonylphenol
CID 10879464
2-[2-chloro-3-(4-methylphenyl)sulfonylanilino]-N-(4-methoxyphenyl)acetamide
CID 22304413
N-benzyl-2-[4-ethoxy-2-(4-methylphenyl)sulfonylanilino]-N-methylacetamide
CID 22306767
N-(4-iodo-2-methylphenyl)-2-[2-(4-methoxyphenyl)sulfonylanilino]acetamide
CID 22305154

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate?
The IUPAC name of (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate (CID 20850942) is (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate?
The canonical SMILES for (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate is Cc1ccc(OC(=O)CNc2ccccc2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate?
The InChIKey is OCRMOQNPOZWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-16-11-13-17(14-12-16)26-21(23)15-22-19-9-5-6-10-20(19)27(24,25)18-7-3-2-4-8-18/h2-14,22H,15H2,1H3.
What are the key properties of (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate?
(4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate has a molecular weight of 381.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[2-(benzenesulfonyl)anilino]acetate is sourced from PubChem (CID 20850942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).