2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H21ClN4O4S — CID 55340875

IUPAC2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)COc1ccccc1C#N
InChIInChI=1S/C21H21ClN4O4S/c1-31-11-10-17(24-20(28)15-7-3-4-8-16(15)22)21(29)26-25-19(27)13-30-18-9-5-2-6-14(18)12-23/h2-9,17H,10-11,13H2,1H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyRYGBDXJEZZLSAS-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.29
Rot. Bonds9

About 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55340875) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55340875
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)COc1ccccc1C#N
InChIInChI=1S/C21H21ClN4O4S/c1-31-11-10-17(24-20(28)15-7-3-4-8-16(15)22)21(29)26-25-19(27)13-30-18-9-5-2-6-14(18)12-23/h2-9,17H,10-11,13H2,1H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyRYGBDXJEZZLSAS-UHFFFAOYSA-N
XLogP2.29
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S)-1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 9375775
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41153365
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 2819863
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55387910
2-(2-cyanophenoxy)-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 115636054
[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
CID 9470460

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55340875) is 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)COc1ccccc1C#N.
What is the InChIKey of 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RYGBDXJEZZLSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-31-11-10-17(24-20(28)15-7-3-4-8-16(15)22)21(29)26-25-19(27)13-30-18-9-5-2-6-14(18)12-23/h2-9,17H,10-11,13H2,1H3,(H,24,28)(H,25,27)(H,26,29).
What are the key properties of 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 460.94 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55340875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).