N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide

C19H20N2O6S — CID 3794284

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide
SMILESC=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H20N2O6S/c1-4-9-21(12-13-10-14(25-2)5-8-17(13)26-3)28(23,24)15-6-7-16-18(11-15)27-19(22)20-16/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,22)
InChIKeyGTFYLTVCEFPHGG-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.52
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide

N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 3794284) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID3794284
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide
SMILESC=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C19H20N2O6S/c1-4-9-21(12-13-10-14(25-2)5-8-17(13)26-3)28(23,24)15-6-7-16-18(11-15)27-19(22)20-16/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,22)
InChIKeyGTFYLTVCEFPHGG-UHFFFAOYSA-N
XLogP2.52
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide (CID 3794284) is N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide is C=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is GTFYLTVCEFPHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-4-9-21(12-13-10-14(25-2)5-8-17(13)26-3)28(23,24)15-6-7-16-18(11-15)27-19(22)20-16/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,22).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide?
N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 404.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 3794284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).