2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide

C17H15F3N2O5S — CID 2224719

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15F3N2O5S/c1-28(24,25)22(13-6-7-14-15(8-13)27-10-26-14)9-16(23)21-12-4-2-11(3-5-12)17(18,19)20/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyNGWHOWILQNGTQB-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.84
Rot. Bonds5

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 2224719) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID2224719
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15F3N2O5S/c1-28(24,25)22(13-6-7-14-15(8-13)27-10-26-14)9-16(23)21-12-4-2-11(3-5-12)17(18,19)20/h2-8H,9-10H2,1H3,(H,21,23)
InChIKeyNGWHOWILQNGTQB-UHFFFAOYSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 2224719) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NGWHOWILQNGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-28(24,25)22(13-6-7-14-15(8-13)27-10-26-14)9-16(23)21-12-4-2-11(3-5-12)17(18,19)20/h2-8H,9-10H2,1H3,(H,21,23).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 416.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2224719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).