2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

C26H28N4O4S — CID 3399338

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NN=Cc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C26H28N4O4S/c1-21-10-12-25(13-11-21)35(32,33)30-16-14-29(15-17-30)20-26(31)28-27-19-22-6-5-9-24(18-22)34-23-7-3-2-4-8-23/h2-13,18-19H,14-17,20H2,1H3,(H,28,31)
InChIKeyUOBVICURNZSNHQ-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.24
Rot. Bonds8

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 3399338) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID3399338
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NN=Cc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C26H28N4O4S/c1-21-10-12-25(13-11-21)35(32,33)30-16-14-29(15-17-30)20-26(31)28-27-19-22-6-5-9-24(18-22)34-23-7-3-2-4-8-23/h2-13,18-19H,14-17,20H2,1H3,(H,28,31)
InChIKeyUOBVICURNZSNHQ-UHFFFAOYSA-N
XLogP3.24
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6184101
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135641651
2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6140963
N-[4-(4-methylphenoxy)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71903027
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 1417439
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6110062
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126118824
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 71903893

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (CID 3399338) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN=Cc3cccc(Oc4ccccc4)c3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is UOBVICURNZSNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-21-10-12-25(13-11-21)35(32,33)30-16-14-29(15-17-30)20-26(31)28-27-19-22-6-5-9-24(18-22)34-23-7-3-2-4-8-23/h2-13,18-19H,14-17,20H2,1H3,(H,28,31).
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 492.60 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3399338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).