2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C19H12ClF2NO4S — CID 67655287

IUPAC2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(F)c(Cl)c(F)c1)OCO2
InChIInChI=1S/C19H12ClF2NO4S/c20-19-14(21)5-10(6-15(19)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)
InChIKeyCHSWJOVHFNRFCC-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.33
Rot. Bonds3

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

2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67655287) has the molecular formula C19H12ClF2NO4S and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67655287
Molecular FormulaC19H12ClF2NO4S
Molecular Weight423.82 g/mol
Exact Mass423.01
IUPAC Name2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(F)c(Cl)c(F)c1)OCO2
InChIInChI=1S/C19H12ClF2NO4S/c20-19-14(21)5-10(6-15(19)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)
InChIKeyCHSWJOVHFNRFCC-UHFFFAOYSA-N
XLogP4.33
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.33
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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Related Compounds

2-[6-(3,5-dichloro-4-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67654511
2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67653991
2-[6-(4-chloro-3-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67654916
2-[4,5-difluoro-2-(3,4,5-trichlorophenyl)phenyl]benzenesulfonamide
CID 67654263
2-[6-(3,4-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67654177
2-[2-(4-fluoro-3,5-dimethylphenyl)phenyl]benzenesulfonamide
CID 23217294
4-[6-(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451148
2-[2-(4-fluorophenyl)phenyl]benzenesulfonamide
CID 23217342
2-[2-(4-chloro-3,5-dimethoxyphenyl)phenyl]benzenesulfonamide
CID 23217422
2-[2-[3,5-dimethoxy-4-(trifluoromethyl)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 67654504
2-[2-(2-chlorophenyl)phenyl]benzenesulfonamide
CID 175024723
4-[6-[3,5-bis(dimethylamino)-4-fluorophenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23451351

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67655287) is 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1cc(F)c(Cl)c(F)c1)OCO2.
What is the InChIKey of 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is CHSWJOVHFNRFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2NO4S/c20-19-14(21)5-10(6-15(19)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-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 423.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-3,5-difluorophenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67655287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).