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

C21H30N2O5S — CID 55398761

IUPAC[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1
InChIInChI=1S/C21H30N2O5S/c1-16(18-8-9-18)22-20(24)15-28-21(25)12-7-17-5-10-19(11-6-17)29(26,27)23-13-3-2-4-14-23/h5-6,10-11,16,18H,2-4,7-9,12-15H2,1H3,(H,22,24)
InChIKeyNOKDQCFLGGXIOB-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.25
Rot. Bonds9

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

[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 55398761) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID55398761
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1
InChIInChI=1S/C21H30N2O5S/c1-16(18-8-9-18)22-20(24)15-28-21(25)12-7-17-5-10-19(11-6-17)29(26,27)23-13-3-2-4-14-23/h5-6,10-11,16,18H,2-4,7-9,12-15H2,1H3,(H,22,24)
InChIKeyNOKDQCFLGGXIOB-UHFFFAOYSA-N
XLogP2.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate with MolForge

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
N-(2-amino-1-cyclopropylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 119613531
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555500
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55401896
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442455
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 9291086

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 55398761) is [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is CC(NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1.
What is the InChIKey of [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is NOKDQCFLGGXIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-16(18-8-9-18)22-20(24)15-28-21(25)12-7-17-5-10-19(11-6-17)29(26,27)23-13-3-2-4-14-23/h5-6,10-11,16,18H,2-4,7-9,12-15H2,1H3,(H,22,24).
What are the key properties of [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 422.55 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 55398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).