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

C19H12Cl2FNO4S — CID 23451053

IUPAC4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C19H12Cl2FNO4S/c20-15-5-11(6-16(21)19(15)22)14-8-18-17(26-9-27-18)7-13(14)10-1-3-12(4-2-10)28(23,24)25/h1-8H,9H2,(H2,23,24,25)
InChIKeyDARIRRBGDWJCLN-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.84
Rot. Bonds3

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

4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451053) has the molecular formula C19H12Cl2FNO4S and a molecular weight of 440.28 g/mol. Its IUPAC name is 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451053
Molecular FormulaC19H12Cl2FNO4S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC Name4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(F)c(Cl)c2)OCO3)cc1
InChIInChI=1S/C19H12Cl2FNO4S/c20-15-5-11(6-16(21)19(15)22)14-8-18-17(26-9-27-18)7-13(14)10-1-3-12(4-2-10)28(23,24)25/h1-8H,9H2,(H2,23,24,25)
InChIKeyDARIRRBGDWJCLN-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 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451053) is 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(Cl)c(F)c(Cl)c2)OCO3)cc1.
What is the InChIKey of 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is DARIRRBGDWJCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FNO4S/c20-15-5-11(6-16(21)19(15)22)14-8-18-17(26-9-27-18)7-13(14)10-1-3-12(4-2-10)28(23,24)25/h1-8H,9H2,(H2,23,24,25).
What are the key properties of 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[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 4-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).