3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide

C21H14F5N3O5S — CID 4231673

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide
SMILESO=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(F)cc1F
InChIInChI=1S/C21H14F5N3O5S/c22-12-2-3-14(13(23)8-12)27-19(30)5-6-35(31,32)20-28-15(9-18(29-20)21(24,25)26)11-1-4-16-17(7-11)34-10-33-16/h1-4,7-9H,5-6,10H2,(H,27,30)
InChIKeyJHBFSBUZUDVSLP-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.97
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide (PubChem CID 4231673) has the molecular formula C21H14F5N3O5S and a molecular weight of 515.42 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide
PubChem CID4231673
Molecular FormulaC21H14F5N3O5S
Molecular Weight515.42 g/mol
Exact Mass515.06
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide
SMILESO=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(F)cc1F
InChIInChI=1S/C21H14F5N3O5S/c22-12-2-3-14(13(23)8-12)27-19(30)5-6-35(31,32)20-28-15(9-18(29-20)21(24,25)26)11-1-4-16-17(7-11)34-10-33-16/h1-4,7-9H,5-6,10H2,(H,27,30)
InChIKeyJHBFSBUZUDVSLP-UHFFFAOYSA-N
XLogP3.97
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide (CID 4231673) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide is O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(F)cc1F.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide?
The InChIKey is JHBFSBUZUDVSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3O5S/c22-12-2-3-14(13(23)8-12)27-19(30)5-6-35(31,32)20-28-15(9-18(29-20)21(24,25)26)11-1-4-16-17(7-11)34-10-33-16/h1-4,7-9H,5-6,10H2,(H,27,30).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide has a molecular weight of 515.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 4231673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).