(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C16H23NO5S — CID 7234571

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C16H23NO5S/c1-11-6-7-13(8-12(11)2)23(20,21)17-9-15(19)22-10-14(18)16(3,4)5/h6-8,17H,9-10H2,1-5H3
InChIKeyRALXBOOSGMPVCV-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.74
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7234571) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7234571
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C16H23NO5S/c1-11-6-7-13(8-12(11)2)23(20,21)17-9-15(19)22-10-14(18)16(3,4)5/h6-8,17H,9-10H2,1-5H3
InChIKeyRALXBOOSGMPVCV-UHFFFAOYSA-N
XLogP1.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234574
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570005
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7234571) is (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)C(C)(C)C)cc1C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is RALXBOOSGMPVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-11-6-7-13(8-12(11)2)23(20,21)17-9-15(19)22-10-14(18)16(3,4)5/h6-8,17H,9-10H2,1-5H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 341.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7234571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).