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

C19H13ClFNO4S — CID 23451071

IUPAC4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C19H13ClFNO4S/c20-16-7-12(3-6-17(16)21)15-9-19-18(25-10-26-19)8-14(15)11-1-4-13(5-2-11)27(22,23)24/h1-9H,10H2,(H2,22,23,24)
InChIKeyYGZVUNJVGKPHTN-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.19
Rot. Bonds3

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

4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451071) has the molecular formula C19H13ClFNO4S and a molecular weight of 405.83 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451071
Molecular FormulaC19H13ClFNO4S
Molecular Weight405.83 g/mol
Exact Mass405.02
IUPAC Name4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C19H13ClFNO4S/c20-16-7-12(3-6-17(16)21)15-9-19-18(25-10-26-19)8-14(15)11-1-4-13(5-2-11)27(22,23)24/h1-9H,10H2,(H2,22,23,24)
InChIKeyYGZVUNJVGKPHTN-UHFFFAOYSA-N
XLogP4.19
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.19
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-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451071) is 4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(Cl)c2)OCO3)cc1.
What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is YGZVUNJVGKPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO4S/c20-16-7-12(3-6-17(16)21)15-9-19-18(25-10-26-19)8-14(15)11-1-4-13(5-2-11)27(22,23)24/h1-9H,10H2,(H2,22,23,24).
What are the key properties of 4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-(3-chloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 405.83 g/mol, XLogP of 4.19, 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-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).