(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide

C15H14N2O6S2 — CID 122633294

IUPAC(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
SMILESCOc1c(/C=C/C(N)=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIInChI=1S/C15H14N2O6S2/c1-21-14-9(4-5-12(16)18)10(7-11-15(14)23-8-22-11)17-25(19,20)13-3-2-6-24-13/h2-7,17H,8H2,1H3,(H2,16,18)/b5-4+
InChIKeyCUEGOTRFVYVBTG-SNAWJCMRSA-N
MW382.42 g/mol
LogP1.78
Rot. Bonds6

About (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide

(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide (PubChem CID 122633294) has the molecular formula C15H14N2O6S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
PubChem CID122633294
Molecular FormulaC15H14N2O6S2
Molecular Weight382.42 g/mol
Exact Mass382.03
IUPAC Name(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
SMILESCOc1c(/C=C/C(N)=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIInChI=1S/C15H14N2O6S2/c1-21-14-9(4-5-12(16)18)10(7-11-15(14)23-8-22-11)17-25(19,20)13-3-2-6-24-13/h2-7,17H,8H2,1H3,(H2,16,18)/b5-4+
InChIKeyCUEGOTRFVYVBTG-SNAWJCMRSA-N
XLogP1.78
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.78
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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Related Compounds

N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
CID 122633312
cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 157449551
cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123281197
ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 118477180
N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
CID 134256439
N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide
CID 15986589
(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 145174789
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
CID 118477184
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
(E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide
CID 159839396
4-methoxy-3-(thiophen-2-ylsulfonylamino)benzenesulfonyl chloride
CID 16771255

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide (CID 122633294) is (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide is COc1c(/C=C/C(N)=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2.
What is the InChIKey of (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide?
The InChIKey is CUEGOTRFVYVBTG-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H14N2O6S2/c1-21-14-9(4-5-12(16)18)10(7-11-15(14)23-8-22-11)17-25(19,20)13-3-2-6-24-13/h2-7,17H,8H2,1H3,(H2,16,18)/b5-4+.
What are the key properties of (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide?
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide is sourced from PubChem (CID 122633294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).