3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

C16H13BrN2O6S2 — CID 23445523

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C16H13BrN2O6S2/c1-9-14(17)15(25-18-9)19-27(20,21)16-10(4-5-26-16)7-22-11-2-3-12-13(6-11)24-8-23-12/h2-6,19H,7-8H2,1H3
InChIKeyHMIVSRRWRYUMJJ-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.92
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (PubChem CID 23445523) has the molecular formula C16H13BrN2O6S2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
PubChem CID23445523
Molecular FormulaC16H13BrN2O6S2
Molecular Weight473.33 g/mol
Exact Mass471.94
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C16H13BrN2O6S2/c1-9-14(17)15(25-18-9)19-27(20,21)16-10(4-5-26-16)7-22-11-2-3-12-13(6-11)24-8-23-12/h2-6,19H,7-8H2,1H3
InChIKeyHMIVSRRWRYUMJJ-UHFFFAOYSA-N
XLogP3.92
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (CID 23445523) is 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is Cc1noc(NS(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The InChIKey is HMIVSRRWRYUMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O6S2/c1-9-14(17)15(25-18-9)19-27(20,21)16-10(4-5-26-16)7-22-11-2-3-12-13(6-11)24-8-23-12/h2-6,19H,7-8H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide has a molecular weight of 473.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 23445523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).