N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide

C22H28N4O4S — CID 3356142

IUPACN'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O4S/c1-18-7-9-20(10-8-18)31(29,30)26-15-13-25(14-16-26)12-11-23-21(27)22(28)24-17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,27)(H,24,28)
InChIKeyMERVZASSDMXGPT-UHFFFAOYSA-N
MW444.56 g/mol
LogP0.73
Rot. Bonds7

About N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide

N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide (PubChem CID 3356142) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
PubChem CID3356142
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O4S/c1-18-7-9-20(10-8-18)31(29,30)26-15-13-25(14-16-26)12-11-23-21(27)22(28)24-17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,27)(H,24,28)
InChIKeyMERVZASSDMXGPT-UHFFFAOYSA-N
XLogP0.73
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide (CID 3356142) is N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide is Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The InChIKey is MERVZASSDMXGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-18-7-9-20(10-8-18)31(29,30)26-15-13-25(14-16-26)12-11-23-21(27)22(28)24-17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide has a molecular weight of 444.56 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 3356142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).