[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate

C18H23N3O5S — CID 7555461

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESN#CCCNC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c19-9-4-10-20-17(22)14-26-18(23)13-15-5-7-16(8-6-15)27(24,25)21-11-2-1-3-12-21/h5-8H,1-4,10-14H2,(H,20,22)
InChIKeyKVQLWYDJLYPDRM-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.98
Rot. Bonds8

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate (PubChem CID 7555461) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
PubChem CID7555461
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESN#CCCNC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c19-9-4-10-20-17(22)14-26-18(23)13-15-5-7-16(8-6-15)27(24,25)21-11-2-1-3-12-21/h5-8H,1-4,10-14H2,(H,20,22)
InChIKeyKVQLWYDJLYPDRM-UHFFFAOYSA-N
XLogP0.98
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555500
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902125
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55418584
[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527550
[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
N-(2-methoxyethyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9399959
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
[2-(diethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55307860
2-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759228
2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 9323178
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate (CID 7555461) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate is N#CCCNC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The InChIKey is KVQLWYDJLYPDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c19-9-4-10-20-17(22)14-26-18(23)13-15-5-7-16(8-6-15)27(24,25)21-11-2-1-3-12-21/h5-8H,1-4,10-14H2,(H,20,22).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate has a molecular weight of 393.47 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate is sourced from PubChem (CID 7555461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).