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

C22H18F3NO4S — CID 23217288

IUPACN-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc(C)c1C(F)(F)F
InChIInChI=1S/C22H18F3NO4S/c1-13-8-15(9-14(2)21(13)22(23,24)25)17-10-19-20(30-12-29-19)11-18(17)26-31(27,28)16-6-4-3-5-7-16/h3-11,26H,12H2,1-2H3
InChIKeyVYJIZYSSOPLNRR-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.52
Rot. Bonds4

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

N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217288) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217288
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC NameN-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc(C)c1C(F)(F)F
InChIInChI=1S/C22H18F3NO4S/c1-13-8-15(9-14(2)21(13)22(23,24)25)17-10-19-20(30-12-29-19)11-18(17)26-31(27,28)16-6-4-3-5-7-16/h3-11,26H,12H2,1-2H3
InChIKeyVYJIZYSSOPLNRR-UHFFFAOYSA-N
XLogP5.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217288) is N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc(C)c1C(F)(F)F.
What is the InChIKey of N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is VYJIZYSSOPLNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-13-8-15(9-14(2)21(13)22(23,24)25)17-10-19-20(30-12-29-19)11-18(17)26-31(27,28)16-6-4-3-5-7-16/h3-11,26H,12H2,1-2H3.
What are the key properties of N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 449.45 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3,5-dimethyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).