[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C22H27NO5S — CID 7169614

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO5S/c1-16-6-12-19(13-7-16)29(26,27)23(5)14-21(25)28-15-20(24)17-8-10-18(11-9-17)22(2,3)4/h6-13H,14-15H2,1-5H3
InChIKeyOXASNZOIBXHZHN-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.34
Rot. Bonds7

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7169614) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID7169614
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO5S/c1-16-6-12-19(13-7-16)29(26,27)23(5)14-21(25)28-15-20(24)17-8-10-18(11-9-17)22(2,3)4/h6-13H,14-15H2,1-5H3
InChIKeyOXASNZOIBXHZHN-UHFFFAOYSA-N
XLogP3.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40782377
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169781
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 30824444
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8606228

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 7169614) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is OXASNZOIBXHZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-16-6-12-19(13-7-16)29(26,27)23(5)14-21(25)28-15-20(24)17-8-10-18(11-9-17)22(2,3)4/h6-13H,14-15H2,1-5H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 417.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7169614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).