[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate

C21H25NO5S — CID 8970808

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate
SMILESCCCCc1ccc(CC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-3-4-6-16-9-11-17(12-10-16)13-21(24)27-15-20(23)22-18-7-5-8-19(14-18)28(2,25)26/h5,7-12,14H,3-4,6,13,15H2,1-2H3,(H,22,23)
InChIKeyCEPBUGUTLKGTJF-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.16
Rot. Bonds9

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate (PubChem CID 8970808) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate
PubChem CID8970808
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate
SMILESCCCCc1ccc(CC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-3-4-6-16-9-11-17(12-10-16)13-21(24)27-15-20(23)22-18-7-5-8-19(14-18)28(2,25)26/h5,7-12,14H,3-4,6,13,15H2,1-2H3,(H,22,23)
InChIKeyCEPBUGUTLKGTJF-UHFFFAOYSA-N
XLogP3.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 26747038
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 8741259
[2-oxo-2-(3-sulfamoylanilino)ethyl] pentanoate
CID 7790348
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
2-(4-ethoxyphenyl)-N-(3-methylsulfonylphenyl)acetamide
CID 27334833
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8955982
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 8982597
[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823001
[2-(3-acetamidoanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671933
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984095

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate (CID 8970808) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate is CCCCc1ccc(CC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate?
The InChIKey is CEPBUGUTLKGTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-4-6-16-9-11-17(12-10-16)13-21(24)27-15-20(23)22-18-7-5-8-19(14-18)28(2,25)26/h5,7-12,14H,3-4,6,13,15H2,1-2H3,(H,22,23).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate has a molecular weight of 403.50 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate is sourced from PubChem (CID 8970808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).