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'}

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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).