N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide

C19H18BrF4NO4S — CID 57432677

IUPACN-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C19H18BrF4NO4S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-14-6-5-10(7-12(14)20)30(28,29)19(22,23)24/h5-8,26H,1-4H3,(H,25,27)
InChIKeyATIZHCYPBWPQRV-UHFFFAOYSA-N
MW512.32 g/mol
LogP5.45
Rot. Bonds3

About N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide

N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide (PubChem CID 57432677) has the molecular formula C19H18BrF4NO4S and a molecular weight of 512.32 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide
PubChem CID57432677
Molecular FormulaC19H18BrF4NO4S
Molecular Weight512.32 g/mol
Exact Mass511.01
IUPAC NameN-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide
SMILESCc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C19H18BrF4NO4S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-14-6-5-10(7-12(14)20)30(28,29)19(22,23)24/h5-8,26H,1-4H3,(H,25,27)
InChIKeyATIZHCYPBWPQRV-UHFFFAOYSA-N
XLogP5.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide?
The IUPAC name of N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide (CID 57432677) is N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide?
The canonical SMILES for N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide is Cc1c(F)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Br.
What is the InChIKey of N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide?
The InChIKey is ATIZHCYPBWPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF4NO4S/c1-9-13(21)8-11(18(2,3)4)16(26)15(9)17(27)25-14-6-5-10(7-12(14)20)30(28,29)19(22,23)24/h5-8,26H,1-4H3,(H,25,27).
What are the key properties of N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide?
N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide has a molecular weight of 512.32 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethylsulfonyl)phenyl]-3-tert-butyl-5-fluoro-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 57432677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).