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

C20H12Cl2F3NO4S — CID 23451124

IUPAC4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(C(F)(F)F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H12Cl2F3NO4S/c21-15-5-11(6-16(22)19(15)20(23,24)25)14-8-18-17(29-9-30-18)7-13(14)10-1-3-12(4-2-10)31(26,27)28/h1-8H,9H2,(H2,26,27,28)
InChIKeyGGQSLMPDBHROSP-UHFFFAOYSA-N
MW490.29 g/mol
LogP5.72
Rot. Bonds3

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

4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451124) has the molecular formula C20H12Cl2F3NO4S and a molecular weight of 490.29 g/mol. Its IUPAC name is 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451124
Molecular FormulaC20H12Cl2F3NO4S
Molecular Weight490.29 g/mol
Exact Mass488.98
IUPAC Name4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(C(F)(F)F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H12Cl2F3NO4S/c21-15-5-11(6-16(22)19(15)20(23,24)25)14-8-18-17(29-9-30-18)7-13(14)10-1-3-12(4-2-10)31(26,27)28/h1-8H,9H2,(H2,26,27,28)
InChIKeyGGQSLMPDBHROSP-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 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451124) is 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(C(F)(F)F)c(Cl)c2)OCO3)cc1.
What is the InChIKey of 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is GGQSLMPDBHROSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3NO4S/c21-15-5-11(6-16(22)19(15)20(23,24)25)14-8-18-17(29-9-30-18)7-13(14)10-1-3-12(4-2-10)31(26,27)28/h1-8H,9H2,(H2,26,27,28).
What are the key properties of 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[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 4-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).