ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate

C19H29N3O5S — CID 50822635

IUPACethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H29N3O5S/c1-3-27-18(23)15(2)21-19(24)20-12-9-16-10-13-22(14-11-16)28(25,26)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,20,21,24)
InChIKeyMCNHOBRUPUBZPY-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.73
Rot. Bonds8

About ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate

ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate (PubChem CID 50822635) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate
PubChem CID50822635
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nameethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H29N3O5S/c1-3-27-18(23)15(2)21-19(24)20-12-9-16-10-13-22(14-11-16)28(25,26)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,20,21,24)
InChIKeyMCNHOBRUPUBZPY-UHFFFAOYSA-N
XLogP1.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate?
The IUPAC name of ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate (CID 50822635) is ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate is CCOC(=O)C(C)NC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate?
The InChIKey is MCNHOBRUPUBZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-3-27-18(23)15(2)21-19(24)20-12-9-16-10-13-22(14-11-16)28(25,26)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate?
ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate has a molecular weight of 411.52 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]propanoate is sourced from PubChem (CID 50822635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).