2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C19H12Cl2FNO4S — CID 67653289

IUPAC2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(Cl)c(F)c(Cl)c1)OCO2
InChIInChI=1S/C19H12Cl2FNO4S/c20-14-5-10(6-15(21)19(14)22)12-7-16-17(27-9-26-16)8-13(12)11-3-1-2-4-18(11)28(23,24)25/h1-8H,9H2,(H2,23,24,25)
InChIKeyBNLBNQGXDWUNEQ-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.84
Rot. Bonds3

About 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67653289) has the molecular formula C19H12Cl2FNO4S and a molecular weight of 440.28 g/mol. Its IUPAC name is 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67653289
Molecular FormulaC19H12Cl2FNO4S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC Name2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(Cl)c(F)c(Cl)c1)OCO2
InChIInChI=1S/C19H12Cl2FNO4S/c20-14-5-10(6-15(21)19(14)22)12-7-16-17(27-9-26-16)8-13(12)11-3-1-2-4-18(11)28(23,24)25/h1-8H,9H2,(H2,23,24,25)
InChIKeyBNLBNQGXDWUNEQ-UHFFFAOYSA-N
XLogP4.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67653289) is 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(Cl)c(F)c(Cl)c1)OCO2.
What is the InChIKey of 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is BNLBNQGXDWUNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FNO4S/c20-14-5-10(6-15(21)19(14)22)12-7-16-17(27-9-26-16)8-13(12)11-3-1-2-4-18(11)28(23,24)25/h1-8H,9H2,(H2,23,24,25).
What are the key properties of 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 440.28 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67653289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).