N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide

C20H23ClN2O3S — CID 60523590

IUPACN-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-3-19(24)23-17(12-13-27-2)20(25)22-14-8-10-15(11-9-14)26-18-7-5-4-6-16(18)21/h4-11,17H,3,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyXGMCSQNZHWIZKL-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.72
Rot. Bonds9

About N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide

N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide (PubChem CID 60523590) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
PubChem CID60523590
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-3-19(24)23-17(12-13-27-2)20(25)22-14-8-10-15(11-9-14)26-18-7-5-4-6-16(18)21/h4-11,17H,3,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyXGMCSQNZHWIZKL-UHFFFAOYSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide
CID 52510426
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
CID 60523118
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9468416
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55971072
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide (CID 60523590) is N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide is CCC(=O)NC(CCSC)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The InChIKey is XGMCSQNZHWIZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-3-19(24)23-17(12-13-27-2)20(25)22-14-8-10-15(11-9-14)26-18-7-5-4-6-16(18)21/h4-11,17H,3,12-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide has a molecular weight of 406.94 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 60523590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).