2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide

C13H8F5NO2S — CID 20703904

IUPAC2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H8F5NO2S/c1-6-3-2-4-7(5-6)19-22(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h2-5,19H,1H3
InChIKeyRETZIYCLUCGFNP-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.49
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide

2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 20703904) has the molecular formula C13H8F5NO2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide
PubChem CID20703904
Molecular FormulaC13H8F5NO2S
Molecular Weight337.27 g/mol
Exact Mass337.02
IUPAC Name2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H8F5NO2S/c1-6-3-2-4-7(5-6)19-22(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h2-5,19H,1H3
InChIKeyRETZIYCLUCGFNP-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4,6-difluoro-N-(3-methylphenyl)benzenesulfonamide
CID 26951704
3-amino-4-fluoro-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 115421074
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
3,5-dimethyl-N-(3-methylphenyl)-1,2-oxazole-4-sulfonamide
CID 6621829
2,4,6-trimethoxy-N-(3-methylphenyl)benzenesulfonamide
CID 110759298
N-(3-methylphenyl)-3-[3-[(3-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 3091379
(3-methylphenyl)sulfamic acid
CID 10307955
4-(ethylamino)-N-(3-methylphenyl)benzenesulfonamide
CID 62148415
3-fluoro-4-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 19109258
N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 3658049
2-methyl-N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 63000163
5-amino-2-chloro-4-fluoro-N-(3-methylphenyl)benzenesulfonamide
CID 61111881

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide (CID 20703904) is 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide?
The InChIKey is RETZIYCLUCGFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO2S/c1-6-3-2-4-7(5-6)19-22(20,21)13-11(17)9(15)8(14)10(16)12(13)18/h2-5,19H,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 337.27 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 20703904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).