(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

C17H20N2O6S — CID 32931698

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OC
InChIInChI=1S/C17H20N2O6S/c1-11-14(12(2)25-19-11)10-24-17(20)8-6-13-5-7-15(23-4)16(9-13)26(21,22)18-3/h5-9,18H,10H2,1-4H3/b8-6+
InChIKeyQVTONVHSOAFHDV-SOFGYWHQSA-N
MW380.42 g/mol
LogP1.96
Rot. Bonds7

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 32931698) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
PubChem CID32931698
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OC
InChIInChI=1S/C17H20N2O6S/c1-11-14(12(2)25-19-11)10-24-17(20)8-6-13-5-7-15(23-4)16(9-13)26(21,22)18-3/h5-9,18H,10H2,1-4H3/b8-6+
InChIKeyQVTONVHSOAFHDV-SOFGYWHQSA-N
XLogP1.96
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 9485089
benzyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 42978024
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30431228
(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 7752735
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32502775
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4291108
2-(2-methylphenoxy)ethyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30393083
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30926851
2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55322654
2-(2-acetylphenoxy)ethyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29385516

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (CID 32931698) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is CNS(=O)(=O)c1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OC.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is QVTONVHSOAFHDV-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-11-14(12(2)25-19-11)10-24-17(20)8-6-13-5-7-15(23-4)16(9-13)26(21,22)18-3/h5-9,18H,10H2,1-4H3/b8-6+.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 380.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 32931698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).