prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate

C21H20FN3O5S — CID 140535293

IUPACprop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-3-12-30-21(27)20(24-23)19(26)13-18(15-6-8-16(22)9-7-15)25-31(28,29)17-10-4-14(2)5-11-17/h3-11,18,25H,1,12-13H2,2H3/t18-/m0/s1
InChIKeyXMTVUKPCRJZIEM-SFHVURJKSA-N
MW445.47 g/mol
LogP2.51
Rot. Bonds10

About prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate

prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate (PubChem CID 140535293) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate.

Molecular Properties

Compound Nameprop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate
PubChem CID140535293
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Nameprop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-3-12-30-21(27)20(24-23)19(26)13-18(15-6-8-16(22)9-7-15)25-31(28,29)17-10-4-14(2)5-11-17/h3-11,18,25H,1,12-13H2,2H3/t18-/m0/s1
InChIKeyXMTVUKPCRJZIEM-SFHVURJKSA-N
XLogP2.51
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
prop-2-enyl (5R)-5-cyclohexyl-2-diazo-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxopentanoate
CID 135550752
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458
(3S)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoate
CID 7323445
4-methyl-N-[1-(4-methylphenyl)-3-oxopropyl]benzenesulfonamide
CID 102380276

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate?
The IUPAC name of prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate (CID 140535293) is prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate.
What is the SMILES notation for prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate?
The canonical SMILES for prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate is C=CCOC(=O)C(=[N+]=[N-])C(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate?
The InChIKey is XMTVUKPCRJZIEM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-3-12-30-21(27)20(24-23)19(26)13-18(15-6-8-16(22)9-7-15)25-31(28,29)17-10-4-14(2)5-11-17/h3-11,18,25H,1,12-13H2,2H3/t18-/m0/s1.
What are the key properties of prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate?
prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate has a molecular weight of 445.47 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S)-2-diazo-5-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]-3-oxopentanoate is sourced from PubChem (CID 140535293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).