1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide

C17H13F6NO6S2 — CID 58240465

IUPAC1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)Oc2ccccc2O1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H13F6NO6S2/c18-16(19,20)31(25,26)24(32(27,28)17(21,22)23)11-10-15(12-6-2-1-3-7-12)29-13-8-4-5-9-14(13)30-15/h1-9H,10-11H2
InChIKeyDMUZJEMRYPYCPD-UHFFFAOYSA-N
MW505.41 g/mol
LogP3.70
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 58240465) has the molecular formula C17H13F6NO6S2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID58240465
Molecular FormulaC17H13F6NO6S2
Molecular Weight505.41 g/mol
Exact Mass505.01
IUPAC Name1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)Oc2ccccc2O1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H13F6NO6S2/c18-16(19,20)31(25,26)24(32(27,28)17(21,22)23)11-10-15(12-6-2-1-3-7-12)29-13-8-4-5-9-14(13)30-15/h1-9H,10-11H2
InChIKeyDMUZJEMRYPYCPD-UHFFFAOYSA-N
XLogP3.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 58240465) is 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(CCC1(c2ccccc2)Oc2ccccc2O1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is DMUZJEMRYPYCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO6S2/c18-16(19,20)31(25,26)24(32(27,28)17(21,22)23)11-10-15(12-6-2-1-3-7-12)29-13-8-4-5-9-14(13)30-15/h1-9H,10-11H2.
What are the key properties of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 505.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 58240465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).