[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate

C25H31N3O5S — CID 55418584

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H31N3O5S/c29-24(26-21-8-10-22(11-9-21)27-14-4-5-15-27)19-33-25(30)18-20-6-12-23(13-7-20)34(31,32)28-16-2-1-3-17-28/h6-13H,1-5,14-19H2,(H,26,29)
InChIKeyYUEMSNTUNPECDC-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.19
Rot. Bonds8

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate (PubChem CID 55418584) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
PubChem CID55418584
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H31N3O5S/c29-24(26-21-8-10-22(11-9-21)27-14-4-5-15-27)19-33-25(30)18-20-6-12-23(13-7-20)34(31,32)28-16-2-1-3-17-28/h6-13H,1-5,14-19H2,(H,26,29)
InChIKeyYUEMSNTUNPECDC-UHFFFAOYSA-N
XLogP3.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.19
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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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555500
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate
CID 7197704
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555461
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
[2-(diethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55307860
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727873
N-(4-cyclopentylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55610639
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55566421
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] furan-2-carboxylate
CID 2715180

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate (CID 55418584) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate is O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The InChIKey is YUEMSNTUNPECDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c29-24(26-21-8-10-22(11-9-21)27-14-4-5-15-27)19-33-25(30)18-20-6-12-23(13-7-20)34(31,32)28-16-2-1-3-17-28/h6-13H,1-5,14-19H2,(H,26,29).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate has a molecular weight of 485.61 g/mol, XLogP of 3.19, 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-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate is sourced from PubChem (CID 55418584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).