N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide

C14H9BrClF4NO2S — CID 60580518

IUPACN-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(Br)cc1F)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H9BrClF4NO2S/c1-21(12-5-3-9(15)7-11(12)17)24(22,23)13-6-8(14(18,19)20)2-4-10(13)16/h2-7H,1H3
InChIKeyAKDHSPSSOJXKRP-UHFFFAOYSA-N
MW446.65 g/mol
LogP5.09
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide

N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 60580518) has the molecular formula C14H9BrClF4NO2S and a molecular weight of 446.65 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID60580518
Molecular FormulaC14H9BrClF4NO2S
Molecular Weight446.65 g/mol
Exact Mass444.92
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(c1ccc(Br)cc1F)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H9BrClF4NO2S/c1-21(12-5-3-9(15)7-11(12)17)24(22,23)13-6-8(14(18,19)20)2-4-10(13)16/h2-7H,1H3
InChIKeyAKDHSPSSOJXKRP-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-chloro-N-methylbenzenesulfonamide
CID 47387730
4-bromo-2-chloro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
CID 60596902
N-(3-aminopropyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115319032
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115902653
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
2-chloro-N-[2-(diethylamino)ethyl]-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 3528675
2-chloro-N-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 51557780
sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 50998749
4-acetyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 110604269
N-(azetidin-3-yl)-2-chloro-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 66184263
2-chloro-5-(trifluoromethyl)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 26969725
2-chloro-N-(2-hydroxyethyl)-N-pentyl-5-(trifluoromethyl)benzenesulfonamide
CID 74229500

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide (CID 60580518) is N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide is CN(c1ccc(Br)cc1F)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AKDHSPSSOJXKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF4NO2S/c1-21(12-5-3-9(15)7-11(12)17)24(22,23)13-6-8(14(18,19)20)2-4-10(13)16/h2-7H,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide?
N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 446.65 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 60580518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).