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

C23H29N3O4S — CID 16829693

IUPACN'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-18-10-12-21(13-11-18)31(29,30)26-16-6-5-9-20(26)14-15-24-22(27)23(28)25-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,20H,5-6,9,14-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyISAIGCLCMPMSQG-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.36
Rot. Bonds7

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

N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 16829693) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID16829693
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-18-10-12-21(13-11-18)31(29,30)26-16-6-5-9-20(26)14-15-24-22(27)23(28)25-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,20H,5-6,9,14-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyISAIGCLCMPMSQG-UHFFFAOYSA-N
XLogP2.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.36
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'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 16829693) is N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is ISAIGCLCMPMSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-18-10-12-21(13-11-18)31(29,30)26-16-6-5-9-20(26)14-15-24-22(27)23(28)25-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,20H,5-6,9,14-17H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 443.57 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 16829693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).