N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide

C15H11BrF3NO4S — CID 67975871

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H11BrF3NO4S/c16-12-3-2-10(6-11(12)15(17,18)19)25(21,22)20-7-9-1-4-13-14(5-9)24-8-23-13/h1-6,20H,7-8H2
InChIKeySAIPSBUXNHBOIP-UHFFFAOYSA-N
MW438.22 g/mol
LogP3.68
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67975871) has the molecular formula C15H11BrF3NO4S and a molecular weight of 438.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67975871
Molecular FormulaC15H11BrF3NO4S
Molecular Weight438.22 g/mol
Exact Mass436.95
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H11BrF3NO4S/c16-12-3-2-10(6-11(12)15(17,18)19)25(21,22)20-7-9-1-4-13-14(5-9)24-8-23-13/h1-6,20H,7-8H2
InChIKeySAIPSBUXNHBOIP-UHFFFAOYSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67976172
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 26943535
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000551
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000683
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4169422
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide (CID 67975871) is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SAIPSBUXNHBOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO4S/c16-12-3-2-10(6-11(12)15(17,18)19)25(21,22)20-7-9-1-4-13-14(5-9)24-8-23-13/h1-6,20H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 438.22 g/mol, XLogP of 3.68, 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)-4-bromo-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67975871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).