ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate

C15H19NO5S — CID 70264148

IUPACethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CCC(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO5S/c1-4-6-14(15(18)21-5-2)16-22(19,20)13-9-7-12(8-10-13)11(3)17/h4,7-10,14,16H,1,5-6H2,2-3H3
InChIKeyHDUZBKTVOUEMAM-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.68
Rot. Bonds8

About ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate

ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 70264148) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate
PubChem CID70264148
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CCC(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO5S/c1-4-6-14(15(18)21-5-2)16-22(19,20)13-9-7-12(8-10-13)11(3)17/h4,7-10,14,16H,1,5-6H2,2-3H3
InChIKeyHDUZBKTVOUEMAM-UHFFFAOYSA-N
XLogP1.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonylamino]pent-4-enoate
CID 59280295
diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
CID 5224259
4-acetyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 113237505
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
4-acetyl-N-ethoxybenzenesulfonamide
CID 60700500
4-acetyl-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270402
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate?
The IUPAC name of ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate (CID 70264148) is ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate.
What is the SMILES notation for ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate?
The canonical SMILES for ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate is C=CCC(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate?
The InChIKey is HDUZBKTVOUEMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-4-6-14(15(18)21-5-2)16-22(19,20)13-9-7-12(8-10-13)11(3)17/h4,7-10,14,16H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate?
ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate has a molecular weight of 325.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 70264148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).