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

C13H17N4O5S2+ — CID 53293098

IUPAC2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N4O5S2/c1-3-10(23-12-13(19)22-16-17(12)2)11(18)15-8-4-6-9(7-5-8)24(14,20)21/h4-7,10H,3H2,1-2H3,(H3-,14,15,16,18,19,20,21)/p+1
InChIKeyBYCUIWOSCFMBJH-UHFFFAOYSA-O
MW373.44 g/mol
LogP-0.05
Rot. Bonds6

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

2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide (PubChem CID 53293098) has the molecular formula C13H17N4O5S2+ and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
PubChem CID53293098
Molecular FormulaC13H17N4O5S2+
Molecular Weight373.44 g/mol
Exact Mass373.06
IUPAC Name2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N4O5S2/c1-3-10(23-12-13(19)22-16-17(12)2)11(18)15-8-4-6-9(7-5-8)24(14,20)21/h4-7,10H,3H2,1-2H3,(H3-,14,15,16,18,19,20,21)/p+1
InChIKeyBYCUIWOSCFMBJH-UHFFFAOYSA-O
XLogP-0.05
TPSA139.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(4-nitrophenyl)butanamide
CID 53293118
N-(3,5-dimethylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293352
N-(3-chloro-4-methylphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53292452
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293220
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
N-(2,3-dichlorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293338
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide (CID 53293098) is 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide is CCC(Sc1c(=O)o[nH][n+]1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is BYCUIWOSCFMBJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O5S2/c1-3-10(23-12-13(19)22-16-17(12)2)11(18)15-8-4-6-9(7-5-8)24(14,20)21/h4-7,10H,3H2,1-2H3,(H3-,14,15,16,18,19,20,21)/p+1.
What are the key properties of 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 373.44 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 53293098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).