(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate

C21H23NO4S — CID 17497401

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-21(2,3)18(23)13-26-20(25)16-11-7-8-12-17(16)27-14-19(24)22-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,24)
InChIKeyPEJGXCAYNKSWGC-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.19
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate

(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate (PubChem CID 17497401) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
PubChem CID17497401
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-21(2,3)18(23)13-26-20(25)16-11-7-8-12-17(16)27-14-19(24)22-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,24)
InChIKeyPEJGXCAYNKSWGC-UHFFFAOYSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate
CID 17493000
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 18777286
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate (CID 17497401) is (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate is CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is PEJGXCAYNKSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-21(2,3)18(23)13-26-20(25)16-11-7-8-12-17(16)27-14-19(24)22-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,24).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate?
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 385.49 g/mol, XLogP of 4.19, 7 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-(2-anilino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 17497401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).