2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide

C22H19F5N2O4S — CID 155155744

IUPAC2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(CN(Cc2ccc(C(O)NO)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C22H19F5N2O4S/c1-12-2-5-15(16(23)8-12)11-29(10-13-3-6-14(7-4-13)22(30)28-31)34(32,33)18-9-17(24)19(25)21(27)20(18)26/h2-9,22,28,30-31H,10-11H2,1H3
InChIKeyFPAXAQCWYKYNPQ-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.05
Rot. Bonds8

About 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide

2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide (PubChem CID 155155744) has the molecular formula C22H19F5N2O4S and a molecular weight of 502.46 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide
PubChem CID155155744
Molecular FormulaC22H19F5N2O4S
Molecular Weight502.46 g/mol
Exact Mass502.10
IUPAC Name2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(CN(Cc2ccc(C(O)NO)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C22H19F5N2O4S/c1-12-2-5-15(16(23)8-12)11-29(10-13-3-6-14(7-4-13)22(30)28-31)34(32,33)18-9-17(24)19(25)21(27)20(18)26/h2-9,22,28,30-31H,10-11H2,1H3
InChIKeyFPAXAQCWYKYNPQ-UHFFFAOYSA-N
XLogP4.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide (CID 155155744) is 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide is Cc1ccc(CN(Cc2ccc(C(O)NO)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)c(F)c1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is FPAXAQCWYKYNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O4S/c1-12-2-5-15(16(23)8-12)11-29(10-13-3-6-14(7-4-13)22(30)28-31)34(32,33)18-9-17(24)19(25)21(27)20(18)26/h2-9,22,28,30-31H,10-11H2,1H3.
What are the key properties of 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 502.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-[(2-fluoro-4-methylphenyl)methyl]-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 155155744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).