N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide

C13H16ClFN2O3S — CID 90523212

IUPACN'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
SMILESCSCC(C)(O)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3S/c1-13(20,7-21-2)6-16-11(18)12(19)17-8-3-4-10(15)9(14)5-8/h3-5,20H,6-7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyHAKQQDISMXTOQP-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.65
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide

N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide (PubChem CID 90523212) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
PubChem CID90523212
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
SMILESCSCC(C)(O)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3S/c1-13(20,7-21-2)6-16-11(18)12(19)17-8-3-4-10(15)9(14)5-8/h3-5,20H,6-7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyHAKQQDISMXTOQP-UHFFFAOYSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-hydroxy-2-phenylpropyl]oxamide
CID 95368093
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]oxamide
CID 99872764
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-N'-phenyloxamide
CID 90523165
N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxyethyl)oxamide
CID 7585032
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]oxamide
CID 95983710
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]oxamide
CID 95984213
N'-(5-chloro-2-methoxyphenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
CID 90523224
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]oxamide
CID 95984495
N'-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523603
N'-(3,4-difluorophenyl)-N-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide
CID 90498678
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410
N'-(4-chlorophenyl)-N-(2-hydroxy-2-methyl-4-phenylbutyl)oxamide
CID 90498674

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide (CID 90523212) is N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide is CSCC(C)(O)CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide?
The InChIKey is HAKQQDISMXTOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-13(20,7-21-2)6-16-11(18)12(19)17-8-3-4-10(15)9(14)5-8/h3-5,20H,6-7H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide?
N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide has a molecular weight of 334.80 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide is sourced from PubChem (CID 90523212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).