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

C21H16F3NO4S — CID 23217134

IUPACN-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc1C(F)(F)F
InChIInChI=1S/C21H16F3NO4S/c1-13-7-8-14(9-17(13)21(22,23)24)16-10-19-20(29-12-28-19)11-18(16)25-30(26,27)15-5-3-2-4-6-15/h2-11,25H,12H2,1H3
InChIKeyAWEHGOZUNRWJNE-UHFFFAOYSA-N
MW435.42 g/mol
LogP5.21
Rot. Bonds4

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

N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217134) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217134
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC NameN-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc1C(F)(F)F
InChIInChI=1S/C21H16F3NO4S/c1-13-7-8-14(9-17(13)21(22,23)24)16-10-19-20(29-12-28-19)11-18(16)25-30(26,27)15-5-3-2-4-6-15/h2-11,25H,12H2,1H3
InChIKeyAWEHGOZUNRWJNE-UHFFFAOYSA-N
XLogP5.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217134) is N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1ccc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)cc1C(F)(F)F.
What is the InChIKey of N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is AWEHGOZUNRWJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c1-13-7-8-14(9-17(13)21(22,23)24)16-10-19-20(29-12-28-19)11-18(16)25-30(26,27)15-5-3-2-4-6-15/h2-11,25H,12H2,1H3.
What are the key properties of N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 435.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).