[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate

C21H19NO4S — CID 2302739

IUPAC[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate
SMILESCC(=O)Oc1ccc(N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-8-14-21(15-9-16)27(24,25)22(18-6-4-3-5-7-18)19-10-12-20(13-11-19)26-17(2)23/h3-15H,1-2H3
InChIKeyWYYNLSPGCRXZHN-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.45
Rot. Bonds5

About [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate

[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate (PubChem CID 2302739) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate.

Molecular Properties

Compound Name[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate
PubChem CID2302739
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate
SMILESCC(=O)Oc1ccc(N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-16-8-14-21(15-9-16)27(24,25)22(18-6-4-3-5-7-18)19-10-12-20(13-11-19)26-17(2)23/h3-15H,1-2H3
InChIKeyWYYNLSPGCRXZHN-UHFFFAOYSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate?
The IUPAC name of [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate (CID 2302739) is [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate.
What is the SMILES notation for [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate?
The canonical SMILES for [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate is CC(=O)Oc1ccc(N(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate?
The InChIKey is WYYNLSPGCRXZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-16-8-14-21(15-9-16)27(24,25)22(18-6-4-3-5-7-18)19-10-12-20(13-11-19)26-17(2)23/h3-15H,1-2H3.
What are the key properties of [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate?
[4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate has a molecular weight of 381.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(4-methylphenyl)sulfonylanilino)phenyl] acetate is sourced from PubChem (CID 2302739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).