2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide

C15H15F3N2O4S — CID 123635691

IUPAC2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(C(O)NO)cc1
InChIInChI=1S/C15H15F3N2O4S/c1-8(9-2-4-10(5-3-9)15(21)19-22)20-25(23,24)12-7-6-11(16)13(17)14(12)18/h2-8,15,19-22H,1H3
InChIKeyHNJAWEZITZFHHK-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.11
Rot. Bonds6

About 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide

2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 123635691) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide
PubChem CID123635691
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Name2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(C(O)NO)cc1
InChIInChI=1S/C15H15F3N2O4S/c1-8(9-2-4-10(5-3-9)15(21)19-22)20-25(23,24)12-7-6-11(16)13(17)14(12)18/h2-8,15,19-22H,1H3
InChIKeyHNJAWEZITZFHHK-UHFFFAOYSA-N
XLogP2.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide (CID 123635691) is 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(C(O)NO)cc1.
What is the InChIKey of 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is HNJAWEZITZFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c1-8(9-2-4-10(5-3-9)15(21)19-22)20-25(23,24)12-7-6-11(16)13(17)14(12)18/h2-8,15,19-22H,1H3.
What are the key properties of 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide?
2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 376.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[1-[4-[hydroxy-(hydroxyamino)methyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 123635691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).