[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate

C18H25N3O6S — CID 7197704

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-14(22)19-10-9-18(24)27-13-17(23)20-15-5-7-16(8-6-15)28(25,26)21-11-3-2-4-12-21/h5-8H,2-4,9-13H2,1H3,(H,19,22)(H,20,23)
InChIKeyKACWUURKXUVBFU-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.87
Rot. Bonds8

About [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate (PubChem CID 7197704) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate
PubChem CID7197704
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-14(22)19-10-9-18(24)27-13-17(23)20-15-5-7-16(8-6-15)28(25,26)21-11-3-2-4-12-21/h5-8H,2-4,9-13H2,1H3,(H,19,22)(H,20,23)
InChIKeyKACWUURKXUVBFU-UHFFFAOYSA-N
XLogP0.87
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55418584
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2419690
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618300
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
CID 9292825
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate (CID 7197704) is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate?
The InChIKey is KACWUURKXUVBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-14(22)19-10-9-18(24)27-13-17(23)20-15-5-7-16(8-6-15)28(25,26)21-11-3-2-4-12-21/h5-8H,2-4,9-13H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate has a molecular weight of 411.48 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate is sourced from PubChem (CID 7197704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).