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

C16H21NO6S — CID 24764387

IUPACmethyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OC(C)=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO6S/c1-11-5-7-14(8-6-11)24(20,21)17-12(2)15(23-13(3)18)9-10-16(19)22-4/h5-10,12,15,17H,1-4H3/b10-9+/t12-,15-/m0/s1
InChIKeySNNJXKXSAGLPHP-WKZUOKLVSA-N
MW355.41 g/mol
LogP1.32
Rot. Bonds7

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

methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate (PubChem CID 24764387) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
PubChem CID24764387
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namemethyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OC(C)=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO6S/c1-11-5-7-14(8-6-11)24(20,21)17-12(2)15(23-13(3)18)9-10-16(19)22-4/h5-10,12,15,17H,1-4H3/b10-9+/t12-,15-/m0/s1
InChIKeySNNJXKXSAGLPHP-WKZUOKLVSA-N
XLogP1.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764386
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
CID 10404064
[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate
CID 10404177
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575
ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 23239877
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate
CID 14789144
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
The IUPAC name of methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate (CID 24764387) is methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate is COC(=O)/C=C/[C@H](OC(C)=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
The InChIKey is SNNJXKXSAGLPHP-WKZUOKLVSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-11-5-7-14(8-6-11)24(20,21)17-12(2)15(23-13(3)18)9-10-16(19)22-4/h5-10,12,15,17H,1-4H3/b10-9+/t12-,15-/m0/s1.
What are the key properties of methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate?
methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate has a molecular weight of 355.41 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate is sourced from PubChem (CID 24764387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).