3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

C17H13BrN2O5S2 — CID 23445458

IUPAC3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H13BrN2O5S2/c1-10-15(18)16(25-19-10)20-27(21,22)17-12(6-7-26-17)4-2-11-3-5-13-14(8-11)24-9-23-13/h2-8,20H,9H2,1H3/b4-2+
InChIKeyDQEQKWIRFOZGIA-DUXPYHPUSA-N
MW469.34 g/mol
LogP4.51
Rot. Bonds5

About 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (PubChem CID 23445458) has the molecular formula C17H13BrN2O5S2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
PubChem CID23445458
Molecular FormulaC17H13BrN2O5S2
Molecular Weight469.34 g/mol
Exact Mass467.94
IUPAC Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H13BrN2O5S2/c1-10-15(18)16(25-19-10)20-27(21,22)17-12(6-7-26-17)4-2-11-3-5-13-14(8-11)24-9-23-13/h2-8,20H,9H2,1H3/b4-2+
InChIKeyDQEQKWIRFOZGIA-DUXPYHPUSA-N
XLogP4.51
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (CID 23445458) is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The canonical SMILES for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br.
What is the InChIKey of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The InChIKey is DQEQKWIRFOZGIA-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H13BrN2O5S2/c1-10-15(18)16(25-19-10)20-27(21,22)17-12(6-7-26-17)4-2-11-3-5-13-14(8-11)24-9-23-13/h2-8,20H,9H2,1H3/b4-2+.
What are the key properties of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide has a molecular weight of 469.34 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 23445458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).