N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

C22H28N4O4S — CID 135526850

IUPACN-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C22H28N4O4S/c1-3-21(18-6-8-19(27)9-7-18)23-24-22(28)16-25-12-14-26(15-13-25)31(29,30)20-10-4-17(2)5-11-20/h4-11,27H,3,12-16H2,1-2H3,(H,24,28)/b23-21+
InChIKeyUUGCAONRKNPZLP-XTQSDGFTSA-N
MW444.56 g/mol
LogP1.94
Rot. Bonds7

About N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 135526850) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID135526850
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C22H28N4O4S/c1-3-21(18-6-8-19(27)9-7-18)23-24-22(28)16-25-12-14-26(15-13-25)31(29,30)20-10-4-17(2)5-11-20/h4-11,27H,3,12-16H2,1-2H3,(H,24,28)/b23-21+
InChIKeyUUGCAONRKNPZLP-XTQSDGFTSA-N
XLogP1.94
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 3455972
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-1-ylethylideneamino)acetamide
CID 3509582
N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1388948
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1417002
N-(4-acetylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197196
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
N-(2-methylbutan-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692203
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 135526850) is N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is CC/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is UUGCAONRKNPZLP-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-21(18-6-8-19(27)9-7-18)23-24-22(28)16-25-12-14-26(15-13-25)31(29,30)20-10-4-17(2)5-11-20/h4-11,27H,3,12-16H2,1-2H3,(H,24,28)/b23-21+.
What are the key properties of N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 135526850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).