N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide

C15H13NO6S2 — CID 122633312

IUPACN-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
SMILESCOc1c(/C=C/C=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIInChI=1S/C15H13NO6S2/c1-20-14-10(4-2-6-17)11(8-12-15(14)22-9-21-12)16-24(18,19)13-5-3-7-23-13/h2-8,16H,9H2,1H3/b4-2+
InChIKeyIATDFWUPVKSWHK-DUXPYHPUSA-N
MW367.40 g/mol
LogP2.50
Rot. Bonds6

About N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide

N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide (PubChem CID 122633312) has the molecular formula C15H13NO6S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
PubChem CID122633312
Molecular FormulaC15H13NO6S2
Molecular Weight367.40 g/mol
Exact Mass367.02
IUPAC NameN-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
SMILESCOc1c(/C=C/C=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
InChIInChI=1S/C15H13NO6S2/c1-20-14-10(4-2-6-17)11(8-12-15(14)22-9-21-12)16-24(18,19)13-5-3-7-23-13/h2-8,16H,9H2,1H3/b4-2+
InChIKeyIATDFWUPVKSWHK-DUXPYHPUSA-N
XLogP2.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide with MolForge

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Related Compounds

(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
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
cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123281197
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 118477180
4-methoxy-3-(thiophen-2-ylsulfonylamino)benzenesulfonyl chloride
CID 16771255
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
CID 118477184
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 8523500
N-[3-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-methoxyphenyl]thiophene-2-sulfonamide
CID 141224728
N-[2-(ethylaminomethyl)phenyl]thiophene-2-sulfonamide
CID 43606461

Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide (CID 122633312) is N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide is COc1c(/C=C/C=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2.
What is the InChIKey of N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
The InChIKey is IATDFWUPVKSWHK-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H13NO6S2/c1-20-14-10(4-2-6-17)11(8-12-15(14)22-9-21-12)16-24(18,19)13-5-3-7-23-13/h2-8,16H,9H2,1H3/b4-2+.
What are the key properties of N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide?
N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide has a molecular weight of 367.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 122633312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).