(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C20H18ClFN2O3S — CID 55475176

IUPAC(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(C#N)ccc1F
InChIInChI=1S/C20H18ClFN2O3S/c1-28-9-8-18(24-19(25)15-4-2-3-5-16(15)21)20(26)27-12-14-10-13(11-23)6-7-17(14)22/h2-7,10,18H,8-9,12H2,1H3,(H,24,25)
InChIKeyXQSBNURCVGTFOY-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.95
Rot. Bonds8

About (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55475176) has the molecular formula C20H18ClFN2O3S and a molecular weight of 420.89 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55475176
Molecular FormulaC20H18ClFN2O3S
Molecular Weight420.89 g/mol
Exact Mass420.07
IUPAC Name(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(C#N)ccc1F
InChIInChI=1S/C20H18ClFN2O3S/c1-28-9-8-18(24-19(25)15-4-2-3-5-16(15)21)20(26)27-12-14-10-13(11-23)6-7-17(14)22/h2-7,10,18H,8-9,12H2,1H3,(H,24,25)
InChIKeyXQSBNURCVGTFOY-UHFFFAOYSA-N
XLogP3.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906553
(2,3-difluorophenyl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55443592
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793430
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 29406255
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55475176) is (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCc1cc(C#N)ccc1F.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XQSBNURCVGTFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3S/c1-28-9-8-18(24-19(25)15-4-2-3-5-16(15)21)20(26)27-12-14-10-13(11-23)6-7-17(14)22/h2-7,10,18H,8-9,12H2,1H3,(H,24,25).
What are the key properties of (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 420.89 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55475176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).