[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C17H24N2O4S — CID 9066685

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)18-14(20)10-23-16(22)12-8-6-7-9-13(12)24-11-15(21)19(4)5/h6-9H,10-11H2,1-5H3,(H,18,20)
InChIKeyDKXPEPGKSUCOAW-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.94
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9066685) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9066685
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)18-14(20)10-23-16(22)12-8-6-7-9-13(12)24-11-15(21)19(4)5/h6-9H,10-11H2,1-5H3,(H,18,20)
InChIKeyDKXPEPGKSUCOAW-UHFFFAOYSA-N
XLogP1.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066741
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645231
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17496466
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 46822474
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066684
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066604
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066807
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066788

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9066685) is [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is DKXPEPGKSUCOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-17(2,3)18-14(20)10-23-16(22)12-8-6-7-9-13(12)24-11-15(21)19(4)5/h6-9H,10-11H2,1-5H3,(H,18,20).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 352.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9066685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).