N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C24H31N3O4S — CID 16829694

IUPACN'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-6-10-20(11-7-18)17-26-24(29)23(28)25-15-14-21-5-3-4-16-27(21)32(30,31)22-12-8-19(2)9-13-22/h6-13,21H,3-5,14-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJLFIAYVXUXQJRQ-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.67
Rot. Bonds7

About N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 16829694) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID16829694
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-6-10-20(11-7-18)17-26-24(29)23(28)25-15-14-21-5-3-4-16-27(21)32(30,31)22-12-8-19(2)9-13-22/h6-13,21H,3-5,14-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJLFIAYVXUXQJRQ-UHFFFAOYSA-N
XLogP2.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 16829694) is N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is JLFIAYVXUXQJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-6-10-20(11-7-18)17-26-24(29)23(28)25-15-14-21-5-3-4-16-27(21)32(30,31)22-12-8-19(2)9-13-22/h6-13,21H,3-5,14-17H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 457.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylphenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 16829694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).