N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide

C16H11BrF7NO4S — CID 3738107

IUPACN-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1Br)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C16H11BrF7NO4S/c17-11-5-9(18)1-3-12(11)25-30(26,27)14-6-10(28-7-15(19,20)21)2-4-13(14)29-8-16(22,23)24/h1-6,25H,7-8H2
InChIKeyULXADXDULQPFDU-UHFFFAOYSA-N
MW526.22 g/mol
LogP5.27
Rot. Bonds7

About N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide

N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 3738107) has the molecular formula C16H11BrF7NO4S and a molecular weight of 526.22 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID3738107
Molecular FormulaC16H11BrF7NO4S
Molecular Weight526.22 g/mol
Exact Mass524.95
IUPAC NameN-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1Br)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C16H11BrF7NO4S/c17-11-5-9(18)1-3-12(11)25-30(26,27)14-6-10(28-7-15(19,20)21)2-4-13(14)29-8-16(22,23)24/h1-6,25H,7-8H2
InChIKeyULXADXDULQPFDU-UHFFFAOYSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.22
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 3738107) is N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc(F)cc1Br)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is ULXADXDULQPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF7NO4S/c17-11-5-9(18)1-3-12(11)25-30(26,27)14-6-10(28-7-15(19,20)21)2-4-13(14)29-8-16(22,23)24/h1-6,25H,7-8H2.
What are the key properties of N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 526.22 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 3738107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).