N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide

C14H10BrF2NO4S — CID 2564141

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1c(F)cc(F)cc1Br
InChIInChI=1S/C14H10BrF2NO4S/c15-10-4-9(16)5-11(17)14(10)23(19,20)18-6-8-1-2-12-13(3-8)22-7-21-12/h1-5,18H,6-7H2
InChIKeyZTZZNBMFJFGFKT-UHFFFAOYSA-N
MW406.20 g/mol
LogP2.93
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide (PubChem CID 2564141) has the molecular formula C14H10BrF2NO4S and a molecular weight of 406.20 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide
PubChem CID2564141
Molecular FormulaC14H10BrF2NO4S
Molecular Weight406.20 g/mol
Exact Mass404.95
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1c(F)cc(F)cc1Br
InChIInChI=1S/C14H10BrF2NO4S/c15-10-4-9(16)5-11(17)14(10)23(19,20)18-6-8-1-2-12-13(3-8)22-7-21-12/h1-5,18H,6-7H2
InChIKeyZTZZNBMFJFGFKT-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide (CID 2564141) is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1c(F)cc(F)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide?
The InChIKey is ZTZZNBMFJFGFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO4S/c15-10-4-9(16)5-11(17)14(10)23(19,20)18-6-8-1-2-12-13(3-8)22-7-21-12/h1-5,18H,6-7H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide has a molecular weight of 406.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 2564141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).