ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate

C17H24N4O4S — CID 102342022

IUPACethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate
SMILESCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](/C=C/C(=O)OCC)N=[N+]=[N-]
InChIInChI=1S/C17H24N4O4S/c1-4-6-16(15(19-21-18)11-12-17(22)25-5-2)20-26(23,24)14-9-7-13(3)8-10-14/h7-12,15-16,20H,4-6H2,1-3H3/b12-11+/t15-,16+/m0/s1
InChIKeyYSYSMFGVTCBUGD-HMUVLFPJSA-N
MW380.47 g/mol
LogP3.24
Rot. Bonds10

About ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate

ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate (PubChem CID 102342022) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate
PubChem CID102342022
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Nameethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate
SMILESCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](/C=C/C(=O)OCC)N=[N+]=[N-]
InChIInChI=1S/C17H24N4O4S/c1-4-6-16(15(19-21-18)11-12-17(22)25-5-2)20-26(23,24)14-9-7-13(3)8-10-14/h7-12,15-16,20H,4-6H2,1-3H3/b12-11+/t15-,16+/m0/s1
InChIKeyYSYSMFGVTCBUGD-HMUVLFPJSA-N
XLogP3.24
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 23239877
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
CID 15205683
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764386
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
CID 6231812
ethyl (2R)-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462805

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate (CID 102342022) is ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate is CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](/C=C/C(=O)OCC)N=[N+]=[N-].
What is the InChIKey of ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate?
The InChIKey is YSYSMFGVTCBUGD-HMUVLFPJSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-4-6-16(15(19-21-18)11-12-17(22)25-5-2)20-26(23,24)14-9-7-13(3)8-10-14/h7-12,15-16,20H,4-6H2,1-3H3/b12-11+/t15-,16+/m0/s1.
What are the key properties of ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate?
ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate has a molecular weight of 380.47 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate is sourced from PubChem (CID 102342022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).