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

C15H13NO5S2 — CID 71894435

IUPAC3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C=Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H13NO5S2/c1-10-2-7-15(22-10)23(18,19)16-14(17)6-4-11-3-5-12-13(8-11)21-9-20-12/h2-8H,9H2,1H3,(H,16,17)
InChIKeyQMXWMTGWYIZPEA-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.30
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 71894435) has the molecular formula C15H13NO5S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide
PubChem CID71894435
Molecular FormulaC15H13NO5S2
Molecular Weight351.41 g/mol
Exact Mass351.02
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C=Cc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H13NO5S2/c1-10-2-7-15(22-10)23(18,19)16-14(17)6-4-11-3-5-12-13(8-11)21-9-20-12/h2-8H,9H2,1H3,(H,16,17)
InChIKeyQMXWMTGWYIZPEA-UHFFFAOYSA-N
XLogP2.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.30
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

(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide
CID 75363628
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(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
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
CID 9472746
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide (CID 71894435) is 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide is Cc1ccc(S(=O)(=O)NC(=O)C=Cc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide?
The InChIKey is QMXWMTGWYIZPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S2/c1-10-2-7-15(22-10)23(18,19)16-14(17)6-4-11-3-5-12-13(8-11)21-9-20-12/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 71894435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).