[2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C25H30N2O5S — CID 4021676

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCC(NC(=O)COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H30N2O5S/c1-20(22-9-5-4-6-10-22)26-24(28)19-32-25(29)16-13-21-11-14-23(15-12-21)33(30,31)27-17-7-2-3-8-18-27/h4-6,9-16,20H,2-3,7-8,17-19H2,1H3,(H,26,28)
InChIKeyDVIUDGLTVCBGIR-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.69
Rot. Bonds8

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 4021676) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID4021676
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCC(NC(=O)COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H30N2O5S/c1-20(22-9-5-4-6-10-22)26-24(28)19-32-25(29)16-13-21-11-14-23(15-12-21)33(30,31)27-17-7-2-3-8-18-27/h4-6,9-16,20H,2-3,7-8,17-19H2,1H3,(H,26,28)
InChIKeyDVIUDGLTVCBGIR-UHFFFAOYSA-N
XLogP3.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 4021676) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is CC(NC(=O)COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is DVIUDGLTVCBGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-20(22-9-5-4-6-10-22)26-24(28)19-32-25(29)16-13-21-11-14-23(15-12-21)33(30,31)27-17-7-2-3-8-18-27/h4-6,9-16,20H,2-3,7-8,17-19H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 470.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 4021676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).