cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

C18H17NO7S2 — CID 123281197

IUPACcyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCOc1c(C=CC(=O)OC2CC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2
InChIInChI=1S/C18H17NO7S2/c1-23-16-11(4-7-14(20)26-12-5-6-12)9-13(17-18(16)25-10-24-17)19-28(21,22)15-3-2-8-27-15/h2-4,7-9,12,19H,5-6,10H2,1H3
InChIKeyMUCFXIAISAEXSG-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.01
Rot. Bonds7

About cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (PubChem CID 123281197) has the molecular formula C18H17NO7S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namecyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
PubChem CID123281197
Molecular FormulaC18H17NO7S2
Molecular Weight423.47 g/mol
Exact Mass423.04
IUPAC Namecyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
SMILESCOc1c(C=CC(=O)OC2CC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2
InChIInChI=1S/C18H17NO7S2/c1-23-16-11(4-7-14(20)26-12-5-6-12)9-13(17-18(16)25-10-24-17)19-28(21,22)15-3-2-8-27-15/h2-4,7-9,12,19H,5-6,10H2,1H3
InChIKeyMUCFXIAISAEXSG-UHFFFAOYSA-N
XLogP3.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
CID 134256439
ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 118477180
ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylmethylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 122630728
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
CID 122633312
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
CID 118477184
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908128
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594386
3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The IUPAC name of cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate (CID 123281197) is cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate.
What is the SMILES notation for cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The canonical SMILES for cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is COc1c(C=CC(=O)OC2CC2)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.
What is the InChIKey of cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
The InChIKey is MUCFXIAISAEXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S2/c1-23-16-11(4-7-14(20)26-12-5-6-12)9-13(17-18(16)25-10-24-17)19-28(21,22)15-3-2-8-27-15/h2-4,7-9,12,19H,5-6,10H2,1H3.
What are the key properties of cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate?
cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate has a molecular weight of 423.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 123281197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).