2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide

C20H23ClN2O3S — CID 24978832

IUPAC2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NCCOc1ccccc1
InChIInChI=1S/C20H23ClN2O3S/c1-27-14-11-18(23-19(24)16-9-5-6-10-17(16)21)20(25)22-12-13-26-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24)
InChIKeyZVWGMBLKCLJJEL-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.39
Rot. Bonds10

About 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide (PubChem CID 24978832) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
PubChem CID24978832
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NCCOc1ccccc1
InChIInChI=1S/C20H23ClN2O3S/c1-27-14-11-18(23-19(24)16-9-5-6-10-17(16)21)20(25)22-12-13-26-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24)
InChIKeyZVWGMBLKCLJJEL-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55749186
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
2-chloro-N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 120653175
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55847460
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
2-chloro-N-[(2S)-1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 40718205
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide (CID 24978832) is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCCOc1ccccc1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide?
The InChIKey is ZVWGMBLKCLJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-27-14-11-18(23-19(24)16-9-5-6-10-17(16)21)20(25)22-12-13-26-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide has a molecular weight of 406.94 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 24978832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).