4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide

C19H12BrF4NO3S — CID 166453065

IUPAC4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cc(F)cc(OC(F)F)c2)ccc1F)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrF4NO3S/c20-13-2-4-16(5-3-13)29(26,27)25-18-9-11(1-6-17(18)22)12-7-14(21)10-15(8-12)28-19(23)24/h1-10,19,25H
InChIKeyLNJYSHOPERPNBO-UHFFFAOYSA-N
MW490.27 g/mol
LogP5.80
Rot. Bonds6

About 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide

4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide (PubChem CID 166453065) has the molecular formula C19H12BrF4NO3S and a molecular weight of 490.27 g/mol. Its IUPAC name is 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
PubChem CID166453065
Molecular FormulaC19H12BrF4NO3S
Molecular Weight490.27 g/mol
Exact Mass488.97
IUPAC Name4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cc(F)cc(OC(F)F)c2)ccc1F)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrF4NO3S/c20-13-2-4-16(5-3-13)29(26,27)25-18-9-11(1-6-17(18)22)12-7-14(21)10-15(8-12)28-19(23)24/h1-10,19,25H
InChIKeyLNJYSHOPERPNBO-UHFFFAOYSA-N
XLogP5.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.27
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 166453085
3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
CID 166453096
N-[5-(3-cyclopropyloxy-5-fluorophenyl)-2-fluorophenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 166453075
3-amino-N-(5-bromo-2-fluorophenyl)-5-fluorobenzenesulfonamide
CID 63322305
4-bromo-N-(5-bromo-2-fluorophenyl)-3-methylbenzenesulfonamide
CID 60824396
N-[4-(difluoromethoxy)phenyl]-3,4-difluorobenzenesulfonamide
CID 8504738
N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025
4-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 29350986
N-[2,4-dibromo-6-(difluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371215
4-amino-N-(2,5-difluorophenyl)benzenesulfonamide
CID 2730891
4-bromo-N-(2,5-difluorophenyl)-2-fluorobenzenesulfonamide
CID 97455684
N-(4-bromo-2-fluorophenyl)-3,5-dichlorobenzenesulfonamide
CID 28829056

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide (CID 166453065) is 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2cc(F)cc(OC(F)F)c2)ccc1F)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
The InChIKey is LNJYSHOPERPNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF4NO3S/c20-13-2-4-16(5-3-13)29(26,27)25-18-9-11(1-6-17(18)22)12-7-14(21)10-15(8-12)28-19(23)24/h1-10,19,25H.
What are the key properties of 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide has a molecular weight of 490.27 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 166453065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).