[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate

C22H20ClNO5S — CID 26203223

IUPAC[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H20ClNO5S/c1-16-4-3-5-20(14-16)28-15-22(25)29-19-10-8-18(9-11-19)24(2)30(26,27)21-12-6-17(23)7-13-21/h3-14H,15H2,1-2H3
InChIKeyRAGQLSPINPUHAF-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.46
Rot. Bonds7

About [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate

[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate (PubChem CID 26203223) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate
PubChem CID26203223
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H20ClNO5S/c1-16-4-3-5-20(14-16)28-15-22(25)29-19-10-8-18(9-11-19)24(2)30(26,27)21-12-6-17(23)7-13-21/h3-14H,15H2,1-2H3
InChIKeyRAGQLSPINPUHAF-UHFFFAOYSA-N
XLogP4.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 16550880
N-(3-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 2332931
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-(2-methylphenoxy)acetate
CID 4813561
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N,N-diethylacetamide
CID 7643378
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 112775706
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 4812581
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
N-benzyl-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 42989070
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
ethyl 2-[3-[methyl(phenyl)sulfamoyl]phenoxy]acetate
CID 140968028
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 5059176

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate (CID 26203223) is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate?
The InChIKey is RAGQLSPINPUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-16-4-3-5-20(14-16)28-15-22(25)29-19-10-8-18(9-11-19)24(2)30(26,27)21-12-6-17(23)7-13-21/h3-14H,15H2,1-2H3.
What are the key properties of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate?
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate has a molecular weight of 445.92 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 26203223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).