N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide

C15H10BrClF3NO4S — CID 2474429

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H10BrClF3NO4S/c16-10-6-12-13(25-4-3-24-12)7-11(10)21-26(22,23)14-2-1-8(17)5-9(14)15(18,19)20/h1-2,5-7,21H,3-4H2
InChIKeyJPUNTHIWLXIQNY-UHFFFAOYSA-N
MW472.67 g/mol
LogP4.69
Rot. Bonds3

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 2474429) has the molecular formula C15H10BrClF3NO4S and a molecular weight of 472.67 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide
PubChem CID2474429
Molecular FormulaC15H10BrClF3NO4S
Molecular Weight472.67 g/mol
Exact Mass470.92
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H10BrClF3NO4S/c16-10-6-12-13(25-4-3-24-12)7-11(10)21-26(22,23)14-2-1-8(17)5-9(14)15(18,19)20/h1-2,5-7,21H,3-4H2
InChIKeyJPUNTHIWLXIQNY-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 78787079
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 26964948
4-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 43008808
4-chloro-N-(2,4-difluorophenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 2506765
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide
CID 39876941
4-chloro-2-(trifluoromethyl)benzenesulfonohydrazide
CID 43476927
6-bromo-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 48927193
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
4-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 25335042
N-(2,4-dichlorophenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 18289032
4-chloro-N-(3,5-dimethoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 26970163
2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide
CID 35537941

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide (CID 2474429) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc2c(cc1Br)OCCO2)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JPUNTHIWLXIQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF3NO4S/c16-10-6-12-13(25-4-3-24-12)7-11(10)21-26(22,23)14-2-1-8(17)5-9(14)15(18,19)20/h1-2,5-7,21H,3-4H2.
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 472.67 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2474429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).