[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C24H22ClNO6S — CID 41164066

IUPAC[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
InChIInChI=1S/C24H22ClNO6S/c1-15-4-8-18(9-5-15)32-22-11-7-17(25)12-21(22)26-23(27)14-31-24(28)20-13-19(33(3,29)30)10-6-16(20)2/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyQOYCKZYELBJVHO-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.95
Rot. Bonds7

About [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 41164066) has the molecular formula C24H22ClNO6S and a molecular weight of 487.96 g/mol. Its IUPAC name is [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID41164066
Molecular FormulaC24H22ClNO6S
Molecular Weight487.96 g/mol
Exact Mass487.09
IUPAC Name[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
InChIInChI=1S/C24H22ClNO6S/c1-15-4-8-18(9-5-15)32-22-11-7-17(25)12-21(22)26-23(27)14-31-24(28)20-13-19(33(3,29)30)10-6-16(20)2/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyQOYCKZYELBJVHO-UHFFFAOYSA-N
XLogP4.95
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 31653771
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
N-(5-chloro-2-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 78790672
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602596

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 41164066) is [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1.
What is the InChIKey of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is QOYCKZYELBJVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6S/c1-15-4-8-18(9-5-15)32-22-11-7-17(25)12-21(22)26-23(27)14-31-24(28)20-13-19(33(3,29)30)10-6-16(20)2/h4-13H,14H2,1-3H3,(H,26,27).
What are the key properties of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 487.96 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 41164066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).