4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

C21H17F3N2O3S — CID 45104340

IUPAC4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)18-10-11-19(26-14-18)30(28,29)13-12-25-20(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,25,27)
InChIKeyKSXBJBDPHYBSET-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.97
Rot. Bonds6

About 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (PubChem CID 45104340) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
PubChem CID45104340
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)18-10-11-19(26-14-18)30(28,29)13-12-25-20(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,25,27)
InChIKeyKSXBJBDPHYBSET-UHFFFAOYSA-N
XLogP3.97
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The IUPAC name of 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (CID 45104340) is 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.
What is the SMILES notation for 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The canonical SMILES for 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The InChIKey is KSXBJBDPHYBSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c22-21(23,24)18-10-11-19(26-14-18)30(28,29)13-12-25-20(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,25,27).
What are the key properties of 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide has a molecular weight of 434.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 45104340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).