N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

C22H28N4O5S — CID 135487267

IUPACN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1O
InChIInChI=1S/C22H28N4O5S/c1-16-4-7-19(8-5-16)32(29,30)26-12-10-25(11-13-26)15-22(28)24-23-17(2)18-6-9-20(27)21(14-18)31-3/h4-9,14,27H,10-13,15H2,1-3H3,(H,24,28)/b23-17+
InChIKeyWVTGQVWYFSCIQK-HAVVHWLPSA-N
MW460.56 g/mol
LogP1.56
Rot. Bonds7

About N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 135487267) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID135487267
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1O
InChIInChI=1S/C22H28N4O5S/c1-16-4-7-19(8-5-16)32(29,30)26-12-10-25(11-13-26)15-22(28)24-23-17(2)18-6-9-20(27)21(14-18)31-3/h4-9,14,27H,10-13,15H2,1-3H3,(H,24,28)/b23-17+
InChIKeyWVTGQVWYFSCIQK-HAVVHWLPSA-N
XLogP1.56
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 135487267) is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is COc1cc(/C(C)=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is WVTGQVWYFSCIQK-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-16-4-7-19(8-5-16)32(29,30)26-12-10-25(11-13-26)15-22(28)24-23-17(2)18-6-9-20(27)21(14-18)31-3/h4-9,14,27H,10-13,15H2,1-3H3,(H,24,28)/b23-17+.
What are the key properties of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 135487267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).