1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

C19H18N2O6S — CID 9485089

IUPAC1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCc2nc3ccccc3o2)ccc1OC
InChIInChI=1S/C19H18N2O6S/c1-20-28(23,24)17-11-13(7-9-16(17)25-2)8-10-19(22)26-12-18-21-14-5-3-4-6-15(14)27-18/h3-11,20H,12H2,1-2H3/b10-8+
InChIKeyCMCZPIIUSDBKTE-CSKARUKUSA-N
MW402.43 g/mol
LogP2.50
Rot. Bonds7

About 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate

1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 9485089) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
PubChem CID9485089
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)OCc2nc3ccccc3o2)ccc1OC
InChIInChI=1S/C19H18N2O6S/c1-20-28(23,24)17-11-13(7-9-16(17)25-2)8-10-19(22)26-12-18-21-14-5-3-4-6-15(14)27-18/h3-11,20H,12H2,1-2H3/b10-8+
InChIKeyCMCZPIIUSDBKTE-CSKARUKUSA-N
XLogP2.50
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.50
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-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 9459221
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32931698
1,3-benzoxazol-2-ylmethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700583
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610
1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9487790
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32502775
2-(3-ethylphenoxy)ethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55322654
1,3-benzoxazol-2-ylmethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9458255
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564
5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 26532538
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 31977934
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55371116

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate (CID 9485089) is 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is CNS(=O)(=O)c1cc(/C=C/C(=O)OCc2nc3ccccc3o2)ccc1OC.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is CMCZPIIUSDBKTE-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-20-28(23,24)17-11-13(7-9-16(17)25-2)8-10-19(22)26-12-18-21-14-5-3-4-6-15(14)27-18/h3-11,20H,12H2,1-2H3/b10-8+.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate?
1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 402.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 9485089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).