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

C21H16F3NO4S — CID 23451050

IUPAC4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)ccc1C(F)(F)F
InChIInChI=1S/C21H16F3NO4S/c1-12-8-14(4-7-18(12)21(22,23)24)17-10-20-19(28-11-29-20)9-16(17)13-2-5-15(6-3-13)30(25,26)27/h2-10H,11H2,1H3,(H2,25,26,27)
InChIKeyBNJIRVLHBRYRSB-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.72
Rot. Bonds3

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

4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451050) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451050
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)ccc1C(F)(F)F
InChIInChI=1S/C21H16F3NO4S/c1-12-8-14(4-7-18(12)21(22,23)24)17-10-20-19(28-11-29-20)9-16(17)13-2-5-15(6-3-13)30(25,26)27/h2-10H,11H2,1H3,(H2,25,26,27)
InChIKeyBNJIRVLHBRYRSB-UHFFFAOYSA-N
XLogP4.72
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451050) is 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)ccc1C(F)(F)F.
What is the InChIKey of 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is BNJIRVLHBRYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c1-12-8-14(4-7-18(12)21(22,23)24)17-10-20-19(28-11-29-20)9-16(17)13-2-5-15(6-3-13)30(25,26)27/h2-10H,11H2,1H3,(H2,25,26,27).
What are the key properties of 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 435.42 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).