4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide

C13H6ClF5INO2S — CID 156833204

IUPAC4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(I)c1F)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H6ClF5INO2S/c14-8-2-1-6(5-7(8)13(17,18)19)24(22,23)21-10-4-3-9(15)12(20)11(10)16/h1-5,21H
InChIKeyVBZXJGKHETXOIH-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.04
Rot. Bonds3

About 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 156833204) has the molecular formula C13H6ClF5INO2S and a molecular weight of 497.61 g/mol. Its IUPAC name is 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID156833204
Molecular FormulaC13H6ClF5INO2S
Molecular Weight497.61 g/mol
Exact Mass496.88
IUPAC Name4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(I)c1F)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H6ClF5INO2S/c14-8-2-1-6(5-7(8)13(17,18)19)24(22,23)21-10-4-3-9(15)12(20)11(10)16/h1-5,21H
InChIKeyVBZXJGKHETXOIH-UHFFFAOYSA-N
XLogP5.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 156833350
4-chloro-N-(5-chloro-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67972012
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-fluorobenzoic acid
CID 59303000
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
bis[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-oxophosphanium
CID 88537963
3-chloro-4-fluoro-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3809875
4-chloro-N-(2-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536176
4-chloro-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]-2-fluorophenyl]benzamide
CID 18892646
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555
4-chloro-N-(5-chloro-2-propylsulfinylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67973663

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 156833204) is 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(I)c1F)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VBZXJGKHETXOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF5INO2S/c14-8-2-1-6(5-7(8)13(17,18)19)24(22,23)21-10-4-3-9(15)12(20)11(10)16/h1-5,21H.
What are the key properties of 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 497.61 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 156833204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).