3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

C15H11BrClF3N2O3S — CID 45104439

IUPAC3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H11BrClF3N2O3S/c16-11-7-9(1-3-12(11)17)14(23)21-5-6-26(24,25)13-4-2-10(8-22-13)15(18,19)20/h1-4,7-8H,5-6H2,(H,21,23)
InChIKeyZXUGZUFNBZCHCX-UHFFFAOYSA-N
MW471.68 g/mol
LogP3.72
Rot. Bonds5

About 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (PubChem CID 45104439) has the molecular formula C15H11BrClF3N2O3S and a molecular weight of 471.68 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
PubChem CID45104439
Molecular FormulaC15H11BrClF3N2O3S
Molecular Weight471.68 g/mol
Exact Mass469.93
IUPAC Name3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H11BrClF3N2O3S/c16-11-7-9(1-3-12(11)17)14(23)21-5-6-26(24,25)13-4-2-10(8-22-13)15(18,19)20/h1-4,7-8H,5-6H2,(H,21,23)
InChIKeyZXUGZUFNBZCHCX-UHFFFAOYSA-N
XLogP3.72
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The IUPAC name of 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (CID 45104439) is 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The InChIKey is ZXUGZUFNBZCHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3N2O3S/c16-11-7-9(1-3-12(11)17)14(23)21-5-6-26(24,25)13-4-2-10(8-22-13)15(18,19)20/h1-4,7-8H,5-6H2,(H,21,23).
What are the key properties of 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide has a molecular weight of 471.68 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 45104439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).