methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate

C16H23NO5S — CID 24764386

IUPACmethyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
SMILESCCO[C@@H](/C=C/C(=O)OC)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO5S/c1-5-22-15(10-11-16(18)21-4)13(3)17-23(19,20)14-8-6-12(2)7-9-14/h6-11,13,15,17H,5H2,1-4H3/b11-10+/t13-,15-/m0/s1
InChIKeyYRBKMZVQGAWDBP-GGBPEREOSA-N
MW341.43 g/mol
LogP1.80
Rot. Bonds8

About methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate

methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate (PubChem CID 24764386) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
PubChem CID24764386
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
SMILESCCO[C@@H](/C=C/C(=O)OC)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO5S/c1-5-22-15(10-11-16(18)21-4)13(3)17-23(19,20)14-8-6-12(2)7-9-14/h6-11,13,15,17H,5H2,1-4H3/b11-10+/t13-,15-/m0/s1
InChIKeyYRBKMZVQGAWDBP-GGBPEREOSA-N
XLogP1.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764387
ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 23239877
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
CID 10404064
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 102487273
N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide
CID 54579481
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
The IUPAC name of methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate (CID 24764386) is methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate is CCO[C@@H](/C=C/C(=O)OC)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
The InChIKey is YRBKMZVQGAWDBP-GGBPEREOSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-5-22-15(10-11-16(18)21-4)13(3)17-23(19,20)14-8-6-12(2)7-9-14/h6-11,13,15,17H,5H2,1-4H3/b11-10+/t13-,15-/m0/s1.
What are the key properties of methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate has a molecular weight of 341.43 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate is sourced from PubChem (CID 24764386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).