4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide

C18H11Cl2F2NO2S2 — CID 91038311

IUPAC4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2ccc(-c3cc(Cl)cc(Cl)c3)c(S)c2)cc1F
InChIInChI=1S/C18H11Cl2F2NO2S2/c19-12-3-11(4-13(20)8-12)14-2-1-9(7-17(14)26)10-5-15(21)18(16(22)6-10)27(23,24)25/h1-8,26H,(H2,23,24,25)
InChIKeyJDDRWFQRFVMXOG-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.54
Rot. Bonds3

About 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide

4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 91038311) has the molecular formula C18H11Cl2F2NO2S2 and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide
PubChem CID91038311
Molecular FormulaC18H11Cl2F2NO2S2
Molecular Weight446.33 g/mol
Exact Mass444.96
IUPAC Name4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(-c2ccc(-c3cc(Cl)cc(Cl)c3)c(S)c2)cc1F
InChIInChI=1S/C18H11Cl2F2NO2S2/c19-12-3-11(4-13(20)8-12)14-2-1-9(7-17(14)26)10-5-15(21)18(16(22)6-10)27(23,24)25/h1-8,26H,(H2,23,24,25)
InChIKeyJDDRWFQRFVMXOG-UHFFFAOYSA-N
XLogP5.54
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 91456943
4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide
CID 91058771
2-fluoro-4-[3-sulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 91027770
1,3-dichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134623705
2,4,6-trifluorobenzenesulfonamide
CID 2778291
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746179
4-[3-(4-chloro-3-methylphenyl)-2-pyridinyl]-2,6-difluorobenzenesulfonamide
CID 22746744
4-(4-cyclopentyl-3-sulfanylphenyl)-2-fluorobenzenesulfonamide
CID 91461103
4-[2-(3-chlorophenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 18930755
4-[4-(4-chlorophenyl)thiophen-3-yl]-2-fluorobenzenesulfonamide
CID 139972120
2-amino-4-chloro-6-(trifluoromethyl)benzenesulfonamide
CID 119010128

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide (CID 91038311) is 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide is NS(=O)(=O)c1c(F)cc(-c2ccc(-c3cc(Cl)cc(Cl)c3)c(S)c2)cc1F.
What is the InChIKey of 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is JDDRWFQRFVMXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F2NO2S2/c19-12-3-11(4-13(20)8-12)14-2-1-9(7-17(14)26)10-5-15(21)18(16(22)6-10)27(23,24)25/h1-8,26H,(H2,23,24,25).
What are the key properties of 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide?
4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 446.33 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dichlorophenyl)-3-sulfanylphenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 91038311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).