ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate

C17H25NO4S — CID 23239877

IUPACethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C\C(CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO4S/c1-5-22-17(19)11-8-15(12-13(2)3)18-23(20,21)16-9-6-14(4)7-10-16/h6-11,13,15,18H,5,12H2,1-4H3/b11-8-
InChIKeyRQCFOTLEUVMGRO-FLIBITNWSA-N
MW339.46 g/mol
LogP2.81
Rot. Bonds8

About ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate

ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate (PubChem CID 23239877) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
PubChem CID23239877
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C\C(CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO4S/c1-5-22-17(19)11-8-15(12-13(2)3)18-23(20,21)16-9-6-14(4)7-10-16/h6-11,13,15,18H,5,12H2,1-4H3/b11-8-
InChIKeyRQCFOTLEUVMGRO-FLIBITNWSA-N
XLogP2.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764386
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl (E,4S,5R)-4-azido-5-[(4-methylphenyl)sulfonylamino]oct-2-enoate
CID 102342022
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
CID 6231812
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
4-methyl-N-(1-oxobutan-2-yl)benzenesulfonamide
CID 173407704
(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
CID 53389398
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate?
The IUPAC name of ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate (CID 23239877) is ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate.
What is the SMILES notation for ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate?
The canonical SMILES for ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate is CCOC(=O)/C=C\C(CC(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate?
The InChIKey is RQCFOTLEUVMGRO-FLIBITNWSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-22-17(19)11-8-15(12-13(2)3)18-23(20,21)16-9-6-14(4)7-10-16/h6-11,13,15,18H,5,12H2,1-4H3/b11-8-.
What are the key properties of ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate?
ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate has a molecular weight of 339.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate is sourced from PubChem (CID 23239877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).