N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide

C20H24FN5O4S — CID 136510230

IUPACN-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide
SMILESNS(=O)(=O)c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(F)ccc3O)CC2)cc1
InChIInChI=1S/C20H24FN5O4S/c21-17-3-6-19(27)16(11-17)12-23-24-20(28)14-26-9-7-25(8-10-26)13-15-1-4-18(5-2-15)31(22,29)30/h1-6,11-12,27H,7-10,13-14H2,(H,24,28)(H2,22,29,30)/b23-12+
InChIKeyGTYWLPYZXGPYGO-FSJBWODESA-N
MW449.51 g/mol
LogP0.45
Rot. Bonds7

About N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide

N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 136510230) has the molecular formula C20H24FN5O4S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID136510230
Molecular FormulaC20H24FN5O4S
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC NameN-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide
SMILESNS(=O)(=O)c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(F)ccc3O)CC2)cc1
InChIInChI=1S/C20H24FN5O4S/c21-17-3-6-19(27)16(11-17)12-23-24-20(28)14-26-9-7-25(8-10-26)13-15-1-4-18(5-2-15)31(22,29)30/h1-6,11-12,27H,7-10,13-14H2,(H,24,28)(H2,22,29,30)/b23-12+
InChIKeyGTYWLPYZXGPYGO-FSJBWODESA-N
XLogP0.45
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide (CID 136510230) is N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide is NS(=O)(=O)c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(F)ccc3O)CC2)cc1.
What is the InChIKey of N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is GTYWLPYZXGPYGO-FSJBWODESA-N. The full InChI is InChI=1S/C20H24FN5O4S/c21-17-3-6-19(27)16(11-17)12-23-24-20(28)14-26-9-7-25(8-10-26)13-15-1-4-18(5-2-15)31(22,29)30/h1-6,11-12,27H,7-10,13-14H2,(H,24,28)(H2,22,29,30)/b23-12+.
What are the key properties of N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide?
N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 449.51 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 136510230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).