N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide

C16H19FN2O3S — CID 171536223

IUPACN-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
SMILESCCN(F)S(=O)(=O)c1ccc(CNCc2ccccc2O)cc1
InChIInChI=1S/C16H19FN2O3S/c1-2-19(17)23(21,22)15-9-7-13(8-10-15)11-18-12-14-5-3-4-6-16(14)20/h3-10,18,20H,2,11-12H2,1H3
InChIKeyVPOLALBYKRNZFQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.58
Rot. Bonds7

About N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide

N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide (PubChem CID 171536223) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
PubChem CID171536223
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC NameN-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
SMILESCCN(F)S(=O)(=O)c1ccc(CNCc2ccccc2O)cc1
InChIInChI=1S/C16H19FN2O3S/c1-2-19(17)23(21,22)15-9-7-13(8-10-15)11-18-12-14-5-3-4-6-16(14)20/h3-10,18,20H,2,11-12H2,1H3
InChIKeyVPOLALBYKRNZFQ-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis-(2-hydroxybenzyl)-hexamethylenediamine
CID 1957305
2-[[4-(4-Methylphenyl)sulfonyl-1-piperazinyl]methyl]-4-propan-2-ylphenol
CID 1040497
Phenol, 2,2'-[1,4-butanediylbis(iminomethylene)]bis-
CID 12049163
2-[[5-[(2-Hydroxyphenyl)methylamino]pentylamino]methyl]phenol
CID 16078837
4-[2-[(4-Hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 61580695
4-[2-[(2-Hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 61580845
4-[[(4-Hydroxyphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride
CID 90656461
4-[[(2-Hydroxy-5-methoxyphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride
CID 90656462
4-[2-[(2-Hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 90656468
4-[2-[(2-Hydroxy-3-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736325
4-[2-[(5-Bromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736326
4-[2-[(5-Chloro-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 118736327

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide (CID 171536223) is N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide is CCN(F)S(=O)(=O)c1ccc(CNCc2ccccc2O)cc1.
What is the InChIKey of N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The InChIKey is VPOLALBYKRNZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-2-19(17)23(21,22)15-9-7-13(8-10-15)11-18-12-14-5-3-4-6-16(14)20/h3-10,18,20H,2,11-12H2,1H3.
What are the key properties of N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide?
N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide has a molecular weight of 338.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-fluoro-4-[[(2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 171536223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).