N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

C20H19ClF3N3O3S — CID 2819863

IUPACN-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3O3S/c1-31-11-10-16(19(30)27-26-18(29)14-4-2-3-5-15(14)21)25-17(28)12-6-8-13(9-7-12)20(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyVAKCYNFVYFLPSG-UHFFFAOYSA-N
MW473.90 g/mol
LogP3.67
Rot. Bonds7

About N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 2819863) has the molecular formula C20H19ClF3N3O3S and a molecular weight of 473.90 g/mol. Its IUPAC name is N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID2819863
Molecular FormulaC20H19ClF3N3O3S
Molecular Weight473.90 g/mol
Exact Mass473.08
IUPAC NameN-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3O3S/c1-31-11-10-16(19(30)27-26-18(29)14-4-2-3-5-15(14)21)25-17(28)12-6-8-13(9-7-12)20(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyVAKCYNFVYFLPSG-UHFFFAOYSA-N
XLogP3.67
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-chloro-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 35932014
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
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-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
N-[1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide
CID 135804219
[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9402593
2-chloro-N-[1-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55340875
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide (CID 2819863) is N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is CSCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VAKCYNFVYFLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3S/c1-31-11-10-16(19(30)27-26-18(29)14-4-2-3-5-15(14)21)25-17(28)12-6-8-13(9-7-12)20(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide?
N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 473.90 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 2819863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).