(E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide

C13H18N2O4S — CID 94190133

IUPAC(E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide
SMILESC/C(=C\C(=O)N(C)S(=O)(=O)c1c(C)noc1C)C1CC1
InChIInChI=1S/C13H18N2O4S/c1-8(11-5-6-11)7-12(16)15(4)20(17,18)13-9(2)14-19-10(13)3/h7,11H,5-6H2,1-4H3/b8-7+
InChIKeyHFMQQGACICFDHP-BQYQJAHWSA-N
MW298.36 g/mol
LogP1.79
Rot. Bonds4

About (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide

(E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide (PubChem CID 94190133) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide
PubChem CID94190133
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide
SMILESC/C(=C\C(=O)N(C)S(=O)(=O)c1c(C)noc1C)C1CC1
InChIInChI=1S/C13H18N2O4S/c1-8(11-5-6-11)7-12(16)15(4)20(17,18)13-9(2)14-19-10(13)3/h7,11H,5-6H2,1-4H3/b8-7+
InChIKeyHFMQQGACICFDHP-BQYQJAHWSA-N
XLogP1.79
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylprop-2-enamide
CID 60501669
propane;N,N,3,5-tetramethyl-1,2-oxazole-4-sulfonamide
CID 170621891
N-cyclohexyl-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 2814174
N-(1-cyclopropylethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 134018149
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]acetamide
CID 27687531
N-[(2-hydroxycyclopentyl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 109396009
N-[2-(azepan-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 17402913
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride
CID 142193627
N,3,5-trimethyl-N-[(1S,3R)-3-methylcyclohexyl]-1,2-oxazole-4-sulfonamide
CID 34136811
N-ethyl-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 39350742
N-(3,4-dihydro-2H-chromen-4-yl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 110751240

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide (CID 94190133) is (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide is C/C(=C\C(=O)N(C)S(=O)(=O)c1c(C)noc1C)C1CC1.
What is the InChIKey of (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide?
The InChIKey is HFMQQGACICFDHP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(11-5-6-11)7-12(16)15(4)20(17,18)13-9(2)14-19-10(13)3/h7,11H,5-6H2,1-4H3/b8-7+.
What are the key properties of (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide?
(E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide has a molecular weight of 298.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylbut-2-enamide is sourced from PubChem (CID 94190133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).