(1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C17H16F2N2O3S — CID 5218194

IUPAC(1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(N)=O
InChIInChI=1S/C17H16F2N2O3S/c1-10(15(20)22)24-16(23)13-4-2-3-5-14(13)21-11-6-8-12(9-7-11)25-17(18)19/h2-10,17,21H,1H3,(H2,20,22)
InChIKeyXLFWBKNZABMPCW-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.78
Rot. Bonds7

About (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate

(1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 5218194) has the molecular formula C17H16F2N2O3S and a molecular weight of 366.39 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID5218194
Molecular FormulaC17H16F2N2O3S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(N)=O
InChIInChI=1S/C17H16F2N2O3S/c1-10(15(20)22)24-16(23)13-4-2-3-5-14(13)21-11-6-8-12(9-7-11)25-17(18)19/h2-10,17,21H,1H3,(H2,20,22)
InChIKeyXLFWBKNZABMPCW-UHFFFAOYSA-N
XLogP3.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Colfenamate
CID 198806
Anthranilic acid, N-(p-((difluoromethyl)thio)phenyl)-
CID 2060602
[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-[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 (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 5218194) is (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate is CC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is XLFWBKNZABMPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S/c1-10(15(20)22)24-16(23)13-4-2-3-5-14(13)21-11-6-8-12(9-7-11)25-17(18)19/h2-10,17,21H,1H3,(H2,20,22).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
(1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 366.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 5218194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).