3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate

C13H16N4O5S2 — CID 53293097

IUPAC3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[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)
InChIKeyBYCUIWOSCFMBJH-UHFFFAOYSA-N
MW372.43 g/mol
LogP-0.27
Rot. Bonds6

About 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate

3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate (PubChem CID 53293097) has the molecular formula C13H16N4O5S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
PubChem CID53293097
Molecular FormulaC13H16N4O5S2
Molecular Weight372.43 g/mol
Exact Mass372.06
IUPAC Name3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[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)
InChIKeyBYCUIWOSCFMBJH-UHFFFAOYSA-N
XLogP-0.27
TPSA142.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
CID 53293098
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
3-methyl-4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53291943
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53292989
4-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293141
4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292045
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate (CID 53293097) is 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The InChIKey is BYCUIWOSCFMBJH-UHFFFAOYSA-N. 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).
What are the key properties of 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate has a molecular weight of 372.43 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).