[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate

C22H21NO5S — CID 2366563

IUPAC[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)COc3ccccc3)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-17-8-14-21(15-9-17)29(25,26)23(2)18-10-12-20(13-11-18)28-22(24)16-27-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3
InChIKeyKPFUWNLWJWRNHN-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.80
Rot. Bonds7

About [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate

[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate (PubChem CID 2366563) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate
PubChem CID2366563
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)COc3ccccc3)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-17-8-14-21(15-9-17)29(25,26)23(2)18-10-12-20(13-11-18)28-22(24)16-27-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3
InChIKeyKPFUWNLWJWRNHN-UHFFFAOYSA-N
XLogP3.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate?
The IUPAC name of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate (CID 2366563) is [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate.
What is the SMILES notation for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate?
The canonical SMILES for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)COc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate?
The InChIKey is KPFUWNLWJWRNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-17-8-14-21(15-9-17)29(25,26)23(2)18-10-12-20(13-11-18)28-22(24)16-27-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3.
What are the key properties of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate?
[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate has a molecular weight of 411.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate is sourced from PubChem (CID 2366563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).