N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide

C21H18F3N3O3S — CID 69200720

IUPACN-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCCS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)nc1
InChIInChI=1S/C21H18F3N3O3S/c1-2-12-31(29,30)16-9-10-18(26-13-16)27-20(28)15-7-5-14(6-8-15)19-17(21(22,23)24)4-3-11-25-19/h3-11,13H,2,12H2,1H3,(H,26,27,28)
InChIKeyNETRTBWWBYHASZ-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.60
Rot. Bonds6

About N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide

N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 69200720) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID69200720
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCCS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)nc1
InChIInChI=1S/C21H18F3N3O3S/c1-2-12-31(29,30)16-9-10-18(26-13-16)27-20(28)15-7-5-14(6-8-15)19-17(21(22,23)24)4-3-11-25-19/h3-11,13H,2,12H2,1H3,(H,26,27,28)
InChIKeyNETRTBWWBYHASZ-UHFFFAOYSA-N
XLogP4.60
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide (CID 69200720) is N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide is CCCS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)nc1.
What is the InChIKey of N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NETRTBWWBYHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-2-12-31(29,30)16-9-10-18(26-13-16)27-20(28)15-7-5-14(6-8-15)19-17(21(22,23)24)4-3-11-25-19/h3-11,13H,2,12H2,1H3,(H,26,27,28).
What are the key properties of N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 449.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propylsulfonyl-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 69200720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).