N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide

C14H17ClN3O3S+ — CID 53292452

IUPACN-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H16ClN3O3S/c1-4-11(22-13-14(20)21-17-18(13)3)12(19)16-9-6-5-8(2)10(15)7-9/h5-7,11H,4H2,1-3H3,(H-,16,17,19,20)/p+1
InChIKeyYTUKCPBEPYDZDP-UHFFFAOYSA-O
MW342.83 g/mol
LogP2.26
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide

N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (PubChem CID 53292452) has the molecular formula C14H17ClN3O3S+ and a molecular weight of 342.83 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
PubChem CID53292452
Molecular FormulaC14H17ClN3O3S+
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H16ClN3O3S/c1-4-11(22-13-14(20)21-17-18(13)3)12(19)16-9-6-5-8(2)10(15)7-9/h5-7,11H,4H2,1-3H3,(H-,16,17,19,20)/p+1
InChIKeyYTUKCPBEPYDZDP-UHFFFAOYSA-O
XLogP2.26
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293352
4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
CID 53292874
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 53293098
N-(2,3-dichlorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293338
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
CID 53293118
N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293220
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
N-(3,4-difluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53292918
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (CID 53292452) is N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is CCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The InChIKey is YTUKCPBEPYDZDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16ClN3O3S/c1-4-11(22-13-14(20)21-17-18(13)3)12(19)16-9-6-5-8(2)10(15)7-9/h5-7,11H,4H2,1-3H3,(H-,16,17,19,20)/p+1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide has a molecular weight of 342.83 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is sourced from PubChem (CID 53292452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).