3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile

C15H18N4O4S — CID 4844918

IUPAC3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O
InChIInChI=1S/C15H18N4O4S/c1-11(17)13(8-16)14(20)10-18-9-12(4-5-15(18)21)24(22,23)19-6-2-3-7-19/h4-5,9H,2-3,6-7,10,17H2,1H3
InChIKeyDBBSHOUKGVJEIF-UHFFFAOYSA-N
MW350.40 g/mol
LogP-0.04
Rot. Bonds5

About 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile

3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile (PubChem CID 4844918) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile
PubChem CID4844918
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O
InChIInChI=1S/C15H18N4O4S/c1-11(17)13(8-16)14(20)10-18-9-12(4-5-15(18)21)24(22,23)19-6-2-3-7-19/h4-5,9H,2-3,6-7,10,17H2,1H3
InChIKeyDBBSHOUKGVJEIF-UHFFFAOYSA-N
XLogP-0.04
TPSA126.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetate
CID 53170566
N-butan-2-yl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170604
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 4852960
N,N-diethyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170602
1-[2-(4-methylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 30343739
1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 16617153
1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508180
N-cyclohexyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 7992789
N-cycloheptyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 9267746
(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 3250459
N-(4-chlorophenyl)-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 7992765
1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 24622588

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile (CID 4844918) is 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O.
What is the InChIKey of 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile?
The InChIKey is DBBSHOUKGVJEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-11(17)13(8-16)14(20)10-18-9-12(4-5-15(18)21)24(22,23)19-6-2-3-7-19/h4-5,9H,2-3,6-7,10,17H2,1H3.
What are the key properties of 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile?
3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile has a molecular weight of 350.40 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetyl]but-2-enenitrile is sourced from PubChem (CID 4844918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).