[2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C20H22F2N2O3S — CID 2412921

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H22F2N2O3S/c1-20(2,3)24-17(25)12-27-18(26)15-6-4-5-7-16(15)23-13-8-10-14(11-9-13)28-19(21)22/h4-11,19,23H,12H2,1-3H3,(H,24,25)
InChIKeyYRNWQJSHMBXXBA-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.82
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

[2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 2412921) has the molecular formula C20H22F2N2O3S and a molecular weight of 408.47 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID2412921
Molecular FormulaC20H22F2N2O3S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H22F2N2O3S/c1-20(2,3)24-17(25)12-27-18(26)15-6-4-5-7-16(15)23-13-8-10-14(11-9-13)28-19(21)22/h4-11,19,23H,12H2,1-3H3,(H,24,25)
InChIKeyYRNWQJSHMBXXBA-UHFFFAOYSA-N
XLogP4.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate with MolForge

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Related Compounds

Colfenamate
CID 198806
[2-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
Methyl 2-({[(4-methylphenyl)sulfanyl]acetyl}amino)benzoate
CID 904035
Methyl 2-{[2-(methylthio)benzoyl]amino}benzoate
CID 967699
Methyl 2-{[({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)acetyl]amino}benzoate
CID 1178186
2-[4-(Difluoromethylthio)anilino]benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester
CID 2098158
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
2-Oxo-2-(phenylamino)ethyl 2-(phenylamino)benzoate
CID 2348438
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2389587
(2-Amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2396598

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 2412921) is [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is CC(C)(C)NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is YRNWQJSHMBXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S/c1-20(2,3)24-17(25)12-27-18(26)15-6-4-5-7-16(15)23-13-8-10-14(11-9-13)28-19(21)22/h4-11,19,23H,12H2,1-3H3,(H,24,25).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 408.47 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 2412921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).