[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate

C14H15BrN2O5S — CID 9071100

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate
SMILESC#CCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O5S/c1-2-8-16-13(18)10-22-14(19)7-9-17-23(20,21)12-5-3-11(15)4-6-12/h1,3-6,17H,7-10H2,(H,16,18)
InChIKeyBSEQAZAVUMWUJT-UHFFFAOYSA-N
MW403.25 g/mol
LogP0.41
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate (PubChem CID 9071100) has the molecular formula C14H15BrN2O5S and a molecular weight of 403.25 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate
PubChem CID9071100
Molecular FormulaC14H15BrN2O5S
Molecular Weight403.25 g/mol
Exact Mass401.99
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate
SMILESC#CCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O5S/c1-2-8-16-13(18)10-22-14(19)7-9-17-23(20,21)12-5-3-11(15)4-6-12/h1,3-6,17H,7-10H2,(H,16,18)
InChIKeyBSEQAZAVUMWUJT-UHFFFAOYSA-N
XLogP0.41
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625982
[2-oxo-2-(propylamino)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870402
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064
[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4781337
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]propanamide
CID 108574108
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4784579
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate
CID 99815138
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
(5-methyl-1,2-oxazol-3-yl)methyl 3-[(4-bromophenyl)sulfonylamino]propanoate
CID 8953156

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate (CID 9071100) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate is C#CCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate?
The InChIKey is BSEQAZAVUMWUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O5S/c1-2-8-16-13(18)10-22-14(19)7-9-17-23(20,21)12-5-3-11(15)4-6-12/h1,3-6,17H,7-10H2,(H,16,18).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate has a molecular weight of 403.25 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 9071100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).