2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

C13H5F8NO2S — CID 3813246

IUPAC2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5F8NO2S/c14-5-2-1-4(6(15)7(5)16)3-22-25(23,24)13-11(20)9(18)8(17)10(19)12(13)21/h1-2,22H,3H2
InChIKeyQSKDRCZJVUGISX-UHFFFAOYSA-N
MW391.24 g/mol
LogP3.28
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (PubChem CID 3813246) has the molecular formula C13H5F8NO2S and a molecular weight of 391.24 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
PubChem CID3813246
Molecular FormulaC13H5F8NO2S
Molecular Weight391.24 g/mol
Exact Mass390.99
IUPAC Name2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5F8NO2S/c14-5-2-1-4(6(15)7(5)16)3-22-25(23,24)13-11(20)9(18)8(17)10(19)12(13)21/h1-2,22H,3H2
InChIKeyQSKDRCZJVUGISX-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.28
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

4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3477132
2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 4982675
4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 4204453
4-acetyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3783005
N-[4-[(2,3,4-trifluorophenyl)methylsulfamoyl]phenyl]acetamide
CID 74226496
2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 4994552
N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110477463
(2,3,4-trifluorophenyl)methylphosphane
CID 21095838
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 3862785
N-[(2,3,4-trifluorophenyl)methyl]cyclopropanamine
CID 63969871
2-[(2,3,4-trifluorophenyl)methylamino]ethanol
CID 69003669
N-(1-benzothiophen-3-ylmethyl)-2,3,4-trifluorobenzenesulfonamide
CID 3408340

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (CID 3813246) is 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The InChIKey is QSKDRCZJVUGISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F8NO2S/c14-5-2-1-4(6(15)7(5)16)3-22-25(23,24)13-11(20)9(18)8(17)10(19)12(13)21/h1-2,22H,3H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide has a molecular weight of 391.24 g/mol, XLogP of 3.28, 4 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-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3813246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).