3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide

C14H15FN2O4S — CID 137474462

IUPAC3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(C(O)NO)cc1)c1cccc(F)c1
InChIInChI=1S/C14H15FN2O4S/c15-12-2-1-3-13(8-12)22(20,21)16-9-10-4-6-11(7-5-10)14(18)17-19/h1-8,14,16-19H,9H2
InChIKeyANYYALFNAHWNRZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.27
Rot. Bonds6

About 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide

3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide (PubChem CID 137474462) has the molecular formula C14H15FN2O4S and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide
PubChem CID137474462
Molecular FormulaC14H15FN2O4S
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(C(O)NO)cc1)c1cccc(F)c1
InChIInChI=1S/C14H15FN2O4S/c15-12-2-1-3-13(8-12)22(20,21)16-9-10-4-6-11(7-5-10)14(18)17-19/h1-8,14,16-19H,9H2
InChIKeyANYYALFNAHWNRZ-UHFFFAOYSA-N
XLogP1.27
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide (CID 137474462) is 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(C(O)NO)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is ANYYALFNAHWNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4S/c15-12-2-1-3-13(8-12)22(20,21)16-9-10-4-6-11(7-5-10)14(18)17-19/h1-8,14,16-19H,9H2.
What are the key properties of 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide?
3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 326.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 137474462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).