N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide

C16H16BrNO5S — CID 1294409

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16BrNO5S/c1-2-21-14-6-4-12(17)8-16(14)24(19,20)18-9-11-3-5-13-15(7-11)23-10-22-13/h3-8,18H,2,9-10H2,1H3
InChIKeyHWMLWOJHAZPJOU-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide (PubChem CID 1294409) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
PubChem CID1294409
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16BrNO5S/c1-2-21-14-6-4-12(17)8-16(14)24(19,20)18-9-11-3-5-13-15(7-11)23-10-22-13/h3-8,18H,2,9-10H2,1H3
InChIKeyHWMLWOJHAZPJOU-UHFFFAOYSA-N
XLogP3.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide (CID 1294409) is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide?
The InChIKey is HWMLWOJHAZPJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-2-21-14-6-4-12(17)8-16(14)24(19,20)18-9-11-3-5-13-15(7-11)23-10-22-13/h3-8,18H,2,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide has a molecular weight of 414.28 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide is sourced from PubChem (CID 1294409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).