[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate

C22H26N2O5S — CID 25163231

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c25-21(23-18-9-11-19(12-10-18)24-14-5-2-6-15-24)17-29-22(26)13-16-30(27,28)20-7-3-1-4-8-20/h1,3-4,7-12H,2,5-6,13-17H2,(H,23,25)
InChIKeyUXDDUWTXADNFNE-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.02
Rot. Bonds8

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 25163231) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate
PubChem CID25163231
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c25-21(23-18-9-11-19(12-10-18)24-14-5-2-6-15-24)17-29-22(26)13-16-30(27,28)20-7-3-1-4-8-20/h1,3-4,7-12H,2,5-6,13-17H2,(H,23,25)
InChIKeyUXDDUWTXADNFNE-UHFFFAOYSA-N
XLogP3.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate (CID 25163231) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate is O=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is UXDDUWTXADNFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-21(23-18-9-11-19(12-10-18)24-14-5-2-6-15-24)17-29-22(26)13-16-30(27,28)20-7-3-1-4-8-20/h1,3-4,7-12H,2,5-6,13-17H2,(H,23,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 430.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 25163231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).