N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

C20H14F3NO4S — CID 23217121

IUPACN-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1ccc(C(F)(F)F)cc1)OCO2)c1ccccc1
InChIInChI=1S/C20H14F3NO4S/c21-20(22,23)14-8-6-13(7-9-14)16-10-18-19(28-12-27-18)11-17(16)24-29(25,26)15-4-2-1-3-5-15/h1-11,24H,12H2
InChIKeyLROQXXAAXPLACV-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.90
Rot. Bonds4

About N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217121) has the molecular formula C20H14F3NO4S and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217121
Molecular FormulaC20H14F3NO4S
Molecular Weight421.40 g/mol
Exact Mass421.06
IUPAC NameN-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1ccc(C(F)(F)F)cc1)OCO2)c1ccccc1
InChIInChI=1S/C20H14F3NO4S/c21-20(22,23)14-8-6-13(7-9-14)16-10-18-19(28-12-27-18)11-17(16)24-29(25,26)15-4-2-1-3-5-15/h1-11,24H,12H2
InChIKeyLROQXXAAXPLACV-UHFFFAOYSA-N
XLogP4.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217121) is N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc2c(cc1-c1ccc(C(F)(F)F)cc1)OCO2)c1ccccc1.
What is the InChIKey of N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is LROQXXAAXPLACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO4S/c21-20(22,23)14-8-6-13(7-9-14)16-10-18-19(28-12-27-18)11-17(16)24-29(25,26)15-4-2-1-3-5-15/h1-11,24H,12H2.
What are the key properties of N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 421.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).