(E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide

C21H16N2O5S — CID 90407378

IUPAC(E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H16N2O5S/c24-21(10-3-15-2-1-11-22-13-15)23-16-4-6-17(7-5-16)29(25,26)18-8-9-19-20(12-18)28-14-27-19/h1-13H,14H2,(H,23,24)/b10-3+
InChIKeyFWQNJYIZWJULAZ-XCVCLJGOSA-N
MW408.44 g/mol
LogP3.30
Rot. Bonds5

About (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 90407378) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID90407378
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name(E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H16N2O5S/c24-21(10-3-15-2-1-11-22-13-15)23-16-4-6-17(7-5-16)29(25,26)18-8-9-19-20(12-18)28-14-27-19/h1-13H,14H2,(H,23,24)/b10-3+
InChIKeyFWQNJYIZWJULAZ-XCVCLJGOSA-N
XLogP3.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390989
(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
CID 70675733
(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978346
(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978364
(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978366
(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978396
(E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978595
(E)-N-[4-(3-chloro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978658
(E)-3-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
CID 70978662
(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978665
(E)-N-[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978678
(E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978689

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide (CID 90407378) is (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is FWQNJYIZWJULAZ-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H16N2O5S/c24-21(10-3-15-2-1-11-22-13-15)23-16-4-6-17(7-5-16)29(25,26)18-8-9-19-20(12-18)28-14-27-19/h1-13H,14H2,(H,23,24)/b10-3+.
What are the key properties of (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 408.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 90407378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).