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

C22H29N3O5S — CID 18574407

IUPACN'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCc2ccco2)cc1
InChIInChI=1S/C22H29N3O5S/c1-17-7-9-20(10-8-17)31(28,29)25-15-3-2-5-18(25)11-13-23-21(26)22(27)24-14-12-19-6-4-16-30-19/h4,6-10,16,18H,2-3,5,11-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyWOUGHKQODFZLTR-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.00
Rot. Bonds8

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

N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 18574407) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID18574407
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCc2ccco2)cc1
InChIInChI=1S/C22H29N3O5S/c1-17-7-9-20(10-8-17)31(28,29)25-15-3-2-5-18(25)11-13-23-21(26)22(27)24-14-12-19-6-4-16-30-19/h4,6-10,16,18H,2-3,5,11-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyWOUGHKQODFZLTR-UHFFFAOYSA-N
XLogP2.00
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.00
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'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 18574407) is N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCc2ccco2)cc1.
What is the InChIKey of N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is WOUGHKQODFZLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-17-7-9-20(10-8-17)31(28,29)25-15-3-2-5-18(25)11-13-23-21(26)22(27)24-14-12-19-6-4-16-30-19/h4,6-10,16,18H,2-3,5,11-15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 447.56 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(furan-2-yl)ethyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 18574407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).