N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide

C17H26N4O4S — CID 3127471

IUPACN'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N4O4S/c1-3-14-4-6-15(7-5-14)19-17(23)16(22)18-8-9-20-10-12-21(13-11-20)26(2,24)25/h4-7H,3,8-13H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyUAXDHNAPIWPZBP-UHFFFAOYSA-N
MW382.49 g/mol
LogP-0.12
Rot. Bonds6

About N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide

N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide (PubChem CID 3127471) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide
PubChem CID3127471
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC NameN'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N4O4S/c1-3-14-4-6-15(7-5-14)19-17(23)16(22)18-8-9-20-10-12-21(13-11-20)26(2,24)25/h4-7H,3,8-13H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyUAXDHNAPIWPZBP-UHFFFAOYSA-N
XLogP-0.12
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 5-0.12
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'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide (CID 3127471) is N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide is CCc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is UAXDHNAPIWPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-3-14-4-6-15(7-5-14)19-17(23)16(22)18-8-9-20-10-12-21(13-11-20)26(2,24)25/h4-7H,3,8-13H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide?
N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 382.49 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 3127471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).