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

C19H12Cl2FNO4S — CID 23217348

IUPACN-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1cc(Cl)c(F)c(Cl)c1)OCO2)c1ccccc1
InChIInChI=1S/C19H12Cl2FNO4S/c20-14-6-11(7-15(21)19(14)22)13-8-17-18(27-10-26-17)9-16(13)23-28(24,25)12-4-2-1-3-5-12/h1-9,23H,10H2
InChIKeyFACXBKYFEQLVAK-UHFFFAOYSA-N
MW440.28 g/mol
LogP5.33
Rot. Bonds4

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

N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217348) has the molecular formula C19H12Cl2FNO4S and a molecular weight of 440.28 g/mol. Its IUPAC name is N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217348
Molecular FormulaC19H12Cl2FNO4S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC NameN-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1cc(Cl)c(F)c(Cl)c1)OCO2)c1ccccc1
InChIInChI=1S/C19H12Cl2FNO4S/c20-14-6-11(7-15(21)19(14)22)13-8-17-18(27-10-26-17)9-16(13)23-28(24,25)12-4-2-1-3-5-12/h1-9,23H,10H2
InChIKeyFACXBKYFEQLVAK-UHFFFAOYSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.28
LogP ≤ 55.33
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 N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217348) is N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc2c(cc1-c1cc(Cl)c(F)c(Cl)c1)OCO2)c1ccccc1.
What is the InChIKey of N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is FACXBKYFEQLVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FNO4S/c20-14-6-11(7-15(21)19(14)22)13-8-17-18(27-10-26-17)9-16(13)23-28(24,25)12-4-2-1-3-5-12/h1-9,23H,10H2.
What are the key properties of N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 440.28 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dichloro-4-fluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).