N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C9H12N2O3S — CID 114419106

IUPACN-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESC#CC(C)NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)11-15(12,13)9-7(3)10-14-8(9)4/h1,6,11H,2-4H3
InChIKeyQGFRVXJZCXPMKY-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.59
Rot. Bonds3

About N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 114419106) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID114419106
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC NameN-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESC#CC(C)NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)11-15(12,13)9-7(3)10-14-8(9)4/h1,6,11H,2-4H3
InChIKeyQGFRVXJZCXPMKY-UHFFFAOYSA-N
XLogP0.59
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 79027700
N-[(2R)-1-aminopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 104873362
3,5-dimethyl-N-(1-pyridin-4-ylethyl)-1,2-oxazole-4-sulfonamide
CID 45366402
N-(1-cyanobutan-2-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 62645833
(2R)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
CID 119243729
(2S,3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-methylpentanamide
CID 97311830
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(methylamino)ethyl]propanamide
CID 119501278
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934614
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 103885361
N-(1-methoxybutan-2-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5005523
3,5-dimethyl-N-(3-methyl-1-phenylbutyl)-1,2-oxazole-4-sulfonamide
CID 71902435
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 100730820

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 114419106) is N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide is C#CC(C)NS(=O)(=O)c1c(C)noc1C.
What is the InChIKey of N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is QGFRVXJZCXPMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-6(2)11-15(12,13)9-7(3)10-14-8(9)4/h1,6,11H,2-4H3.
What are the key properties of N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 228.27 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 114419106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).