(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide

C14H9Cl2NO5S2 — CID 75363628

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NS(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H9Cl2NO5S2/c15-12-6-11(14(16)23-12)24(19,20)17-13(18)4-2-8-1-3-9-10(5-8)22-7-21-9/h1-6H,7H2,(H,17,18)/b4-2+
InChIKeyDFFAZQGMYLPAHE-DUXPYHPUSA-N
MW406.27 g/mol
LogP3.30
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide (PubChem CID 75363628) has the molecular formula C14H9Cl2NO5S2 and a molecular weight of 406.27 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide
PubChem CID75363628
Molecular FormulaC14H9Cl2NO5S2
Molecular Weight406.27 g/mol
Exact Mass404.93
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NS(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H9Cl2NO5S2/c15-12-6-11(14(16)23-12)24(19,20)17-13(18)4-2-8-1-3-9-10(5-8)22-7-21-9/h1-6H,7H2,(H,17,18)/b4-2+
InChIKeyDFFAZQGMYLPAHE-DUXPYHPUSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
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-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide
CID 71894435
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
CID 71894493
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(E)-3-(1,3-benzodioxol-5-yl)-N-diazenylprop-2-enamide
CID 136602077
3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 3543061
(E)-N-(1-amino-2-methylpropan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 55163529

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide (CID 75363628) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NS(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide?
The InChIKey is DFFAZQGMYLPAHE-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H9Cl2NO5S2/c15-12-6-11(14(16)23-12)24(19,20)17-13(18)4-2-8-1-3-9-10(5-8)22-7-21-9/h1-6H,7H2,(H,17,18)/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide has a molecular weight of 406.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 75363628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).