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

C20H13ClF3NO4S — CID 23451052

IUPAC4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(C(F)(F)F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H13ClF3NO4S/c21-17-7-12(3-6-16(17)20(22,23)24)15-9-19-18(28-10-29-19)8-14(15)11-1-4-13(5-2-11)30(25,26)27/h1-9H,10H2,(H2,25,26,27)
InChIKeyIHBUJGCMXNURMM-UHFFFAOYSA-N
MW455.84 g/mol
LogP5.07
Rot. Bonds3

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

4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451052) has the molecular formula C20H13ClF3NO4S and a molecular weight of 455.84 g/mol. Its IUPAC name is 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451052
Molecular FormulaC20H13ClF3NO4S
Molecular Weight455.84 g/mol
Exact Mass455.02
IUPAC Name4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(C(F)(F)F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C20H13ClF3NO4S/c21-17-7-12(3-6-16(17)20(22,23)24)15-9-19-18(28-10-29-19)8-14(15)11-1-4-13(5-2-11)30(25,26)27/h1-9H,10H2,(H2,25,26,27)
InChIKeyIHBUJGCMXNURMM-UHFFFAOYSA-N
XLogP5.07
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451052) is 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(C(F)(F)F)c(Cl)c2)OCO3)cc1.
What is the InChIKey of 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is IHBUJGCMXNURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO4S/c21-17-7-12(3-6-16(17)20(22,23)24)15-9-19-18(28-10-29-19)8-14(15)11-1-4-13(5-2-11)30(25,26)27/h1-9H,10H2,(H2,25,26,27).
What are the key properties of 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 455.84 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).