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

C17H17F5N2O4S — CID 155155849

IUPAC2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc(C(O)NO)cc1F)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H17F5N2O4S/c1-8(2)24(7-10-4-3-9(5-11(10)18)17(25)23-26)29(27,28)13-6-12(19)14(20)16(22)15(13)21/h3-6,8,17,23,25-26H,7H2,1-2H3
InChIKeyBKJADNAKGDOJHT-UHFFFAOYSA-N
MW440.39 g/mol
LogP2.95
Rot. Bonds7

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

2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 155155849) has the molecular formula C17H17F5N2O4S and a molecular weight of 440.39 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID155155849
Molecular FormulaC17H17F5N2O4S
Molecular Weight440.39 g/mol
Exact Mass440.08
IUPAC Name2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc(C(O)NO)cc1F)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C17H17F5N2O4S/c1-8(2)24(7-10-4-3-9(5-11(10)18)17(25)23-26)29(27,28)13-6-12(19)14(20)16(22)15(13)21/h3-6,8,17,23,25-26H,7H2,1-2H3
InChIKeyBKJADNAKGDOJHT-UHFFFAOYSA-N
XLogP2.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.95
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-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide (CID 155155849) is 2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)N(Cc1ccc(C(O)NO)cc1F)S(=O)(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is BKJADNAKGDOJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N2O4S/c1-8(2)24(7-10-4-3-9(5-11(10)18)17(25)23-26)29(27,28)13-6-12(19)14(20)16(22)15(13)21/h3-6,8,17,23,25-26H,7H2,1-2H3.
What are the key properties of 2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide?
2,3,4,5-tetrafluoro-N-[[2-fluoro-4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 440.39 g/mol, XLogP of 2.95, 7 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-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 155155849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).