[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C23H25N3O5S — CID 2357040

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H25N3O5S/c24-16-19-4-9-20(10-5-19)25-22(27)17-31-23(28)13-8-18-6-11-21(12-7-18)32(29,30)26-14-2-1-3-15-26/h4-7,9-12H,1-3,8,13-15,17H2,(H,25,27)
InChIKeyJIOIHUOULVCBLZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.85
Rot. Bonds8

About [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 2357040) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID2357040
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H25N3O5S/c24-16-19-4-9-20(10-5-19)25-22(27)17-31-23(28)13-8-18-6-11-21(12-7-18)32(29,30)26-14-2-1-3-15-26/h4-7,9-12H,1-3,8,13-15,17H2,(H,25,27)
InChIKeyJIOIHUOULVCBLZ-UHFFFAOYSA-N
XLogP2.85
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 2357040) is [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is JIOIHUOULVCBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c24-16-19-4-9-20(10-5-19)25-22(27)17-31-23(28)13-8-18-6-11-21(12-7-18)32(29,30)26-14-2-1-3-15-26/h4-7,9-12H,1-3,8,13-15,17H2,(H,25,27).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 455.54 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2357040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).