(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide

C22H23N3O6S — CID 1012003

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC
InChIInChI=1S/C22H23N3O6S/c1-14-15(2)24-31-22(14)25-32(27,28)18-9-7-17(8-10-18)23-21(26)12-6-16-5-11-19(29-3)20(13-16)30-4/h5-13,25H,1-4H3,(H,23,26)/b12-6+
InChIKeyIAZZJOSRGOLSOP-WUXMJOGZSA-N
MW457.51 g/mol
LogP3.76
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 1012003) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID1012003
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC
InChIInChI=1S/C22H23N3O6S/c1-14-15(2)24-31-22(14)25-32(27,28)18-9-7-17(8-10-18)23-21(26)12-6-16-5-11-19(29-3)20(13-16)30-4/h5-13,25H,1-4H3,(H,23,26)/b12-6+
InChIKeyIAZZJOSRGOLSOP-WUXMJOGZSA-N
XLogP3.76
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide (CID 1012003) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is IAZZJOSRGOLSOP-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14-15(2)24-31-22(14)25-32(27,28)18-9-7-17(8-10-18)23-21(26)12-6-16-5-11-19(29-3)20(13-16)30-4/h5-13,25H,1-4H3,(H,23,26)/b12-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 457.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 1012003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).