4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide

C25H33N3O5S — CID 15945306

IUPAC4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)C)cc1
InChIInChI=1S/C25H33N3O5S/c1-4-33-21-13-11-19(12-14-21)24(29)27-23(18(2)3)25(30)26-20-9-8-10-22(17-20)34(31,32)28-15-6-5-7-16-28/h8-14,17-18,23H,4-7,15-16H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyRGZANMAWFYCBPI-QHCPKHFHSA-N
MW487.62 g/mol
LogP3.65
Rot. Bonds9

About 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide (PubChem CID 15945306) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
PubChem CID15945306
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)C)cc1
InChIInChI=1S/C25H33N3O5S/c1-4-33-21-13-11-19(12-14-21)24(29)27-23(18(2)3)25(30)26-20-9-8-10-22(17-20)34(31,32)28-15-6-5-7-16-28/h8-14,17-18,23H,4-7,15-16H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyRGZANMAWFYCBPI-QHCPKHFHSA-N
XLogP3.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide (CID 15945306) is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The InChIKey is RGZANMAWFYCBPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-4-33-21-13-11-19(12-14-21)24(29)27-23(18(2)3)25(30)26-20-9-8-10-22(17-20)34(31,32)28-15-6-5-7-16-28/h8-14,17-18,23H,4-7,15-16H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1.
What are the key properties of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide has a molecular weight of 487.62 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 15945306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).