N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide

C14H10F3NO4S — CID 155933703

IUPACN-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)23(19,20)18-11-4-2-1-3-10(11)9-5-6-12-13(7-9)22-8-21-12/h1-7,18H,8H2
InChIKeyXFCXOSGLWHPLMT-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.34
Rot. Bonds3

About N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 155933703) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID155933703
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)23(19,20)18-11-4-2-1-3-10(11)9-5-6-12-13(7-9)22-8-21-12/h1-7,18H,8H2
InChIKeyXFCXOSGLWHPLMT-UHFFFAOYSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 155933703) is N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XFCXOSGLWHPLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c15-14(16,17)23(19,20)18-11-4-2-1-3-10(11)9-5-6-12-13(7-9)22-8-21-12/h1-7,18H,8H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 345.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 155933703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).