[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate

C17H22N2O5S — CID 7698869

IUPAC[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H22N2O5S/c1-3-6-16(20)24-13(2)17(21)18-14-7-9-15(10-8-14)25(22,23)19-11-4-5-12-19/h3,6-10,13H,4-5,11-12H2,1-2H3,(H,18,21)/b6-3+/t13-/m1/s1
InChIKeyUFUXBSYNRAMYBT-VUUYWXRKSA-N
MW366.44 g/mol
LogP1.92
Rot. Bonds6

About [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate

[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate (PubChem CID 7698869) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
PubChem CID7698869
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H22N2O5S/c1-3-6-16(20)24-13(2)17(21)18-14-7-9-15(10-8-14)25(22,23)19-11-4-5-12-19/h3,6-10,13H,4-5,11-12H2,1-2H3,(H,18,21)/b6-3+/t13-/m1/s1
InChIKeyUFUXBSYNRAMYBT-VUUYWXRKSA-N
XLogP1.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020994
trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020319
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-ethoxyacetate
CID 8709363
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
CID 3895054
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 16525227
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide
CID 47081584

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate (CID 7698869) is [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate?
The InChIKey is UFUXBSYNRAMYBT-VUUYWXRKSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-3-6-16(20)24-13(2)17(21)18-14-7-9-15(10-8-14)25(22,23)19-11-4-5-12-19/h3,6-10,13H,4-5,11-12H2,1-2H3,(H,18,21)/b6-3+/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate?
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate has a molecular weight of 366.44 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 7698869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).