N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide

C17H27N4O4S+ — CID 2585512

IUPACN'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(S(C)(=O)=O)CC2)cc1C
InChIInChI=1S/C17H26N4O4S/c1-13-4-5-15(12-14(13)2)19-17(23)16(22)18-6-7-20-8-10-21(11-9-20)26(3,24)25/h4-5,12H,6-11H2,1-3H3,(H,18,22)(H,19,23)/p+1
InChIKeyNLIHAWRUMABGHU-UHFFFAOYSA-O
MW383.49 g/mol
LogP-1.48
Rot. Bonds5

About N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide

N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide (PubChem CID 2585512) has the molecular formula C17H27N4O4S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide
PubChem CID2585512
Molecular FormulaC17H27N4O4S+
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC NameN'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(S(C)(=O)=O)CC2)cc1C
InChIInChI=1S/C17H26N4O4S/c1-13-4-5-15(12-14(13)2)19-17(23)16(22)18-6-7-20-8-10-21(11-9-20)26(3,24)25/h4-5,12H,6-11H2,1-3H3,(H,18,22)(H,19,23)/p+1
InChIKeyNLIHAWRUMABGHU-UHFFFAOYSA-O
XLogP-1.48
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
N'-(3,4-dimethylphenyl)-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]oxamide
CID 30126882
N'-(3,4-dimethylphenyl)-N-(2-methylpropyl)oxamide
CID 3832963
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
N-(2,2-diethoxyethyl)-N'-(3,4-dimethylphenyl)oxamide
CID 7292869
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
N-(3,4-dimethylphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 3421987

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide?
The IUPAC name of N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide (CID 2585512) is N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide is Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(S(C)(=O)=O)CC2)cc1C.
What is the InChIKey of N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide?
The InChIKey is NLIHAWRUMABGHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O4S/c1-13-4-5-15(12-14(13)2)19-17(23)16(22)18-6-7-20-8-10-21(11-9-20)26(3,24)25/h4-5,12H,6-11H2,1-3H3,(H,18,22)(H,19,23)/p+1.
What are the key properties of N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide?
N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide has a molecular weight of 383.49 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide is sourced from PubChem (CID 2585512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).