2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

C20H12Cl2F3NO4S — CID 67653297

IUPAC2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(Cl)c(C(F)(F)F)c(Cl)c1)OCO2
InChIInChI=1S/C20H12Cl2F3NO4S/c21-14-5-10(6-15(22)19(14)20(23,24)25)12-7-16-17(30-9-29-16)8-13(12)11-3-1-2-4-18(11)31(26,27)28/h1-8H,9H2,(H2,26,27,28)
InChIKeyUXMRZUHACURBKE-UHFFFAOYSA-N
MW490.29 g/mol
LogP5.72
Rot. Bonds3

About 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67653297) has the molecular formula C20H12Cl2F3NO4S and a molecular weight of 490.29 g/mol. Its IUPAC name is 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67653297
Molecular FormulaC20H12Cl2F3NO4S
Molecular Weight490.29 g/mol
Exact Mass488.98
IUPAC Name2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(Cl)c(C(F)(F)F)c(Cl)c1)OCO2
InChIInChI=1S/C20H12Cl2F3NO4S/c21-14-5-10(6-15(22)19(14)20(23,24)25)12-7-16-17(30-9-29-16)8-13(12)11-3-1-2-4-18(11)31(26,27)28/h1-8H,9H2,(H2,26,27,28)
InChIKeyUXMRZUHACURBKE-UHFFFAOYSA-N
XLogP5.72
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.29
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67653297) is 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(Cl)c(C(F)(F)F)c(Cl)c1)OCO2.
What is the InChIKey of 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is UXMRZUHACURBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3NO4S/c21-14-5-10(6-15(22)19(14)20(23,24)25)12-7-16-17(30-9-29-16)8-13(12)11-3-1-2-4-18(11)31(26,27)28/h1-8H,9H2,(H2,26,27,28).
What are the key properties of 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 490.29 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67653297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).