methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate

C14H17NO4S — CID 11970081

IUPACmethyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@H]1[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO4S/c1-10-4-6-12(7-5-10)20(17,18)15-11(2)13(15)8-9-14(16)19-3/h4-9,11,13H,1-3H3/b9-8-/t11-,13-,15?/m0/s1
InChIKeyCCBZBLUNHZKKAA-OQHUYWJDSA-N
MW295.36 g/mol
LogP1.49
Rot. Bonds4

About methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate

methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate (PubChem CID 11970081) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
PubChem CID11970081
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@H]1[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO4S/c1-10-4-6-12(7-5-10)20(17,18)15-11(2)13(15)8-9-14(16)19-3/h4-9,11,13H,1-3H3/b9-8-/t11-,13-,15?/m0/s1
InChIKeyCCBZBLUNHZKKAA-OQHUYWJDSA-N
XLogP1.49
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate (CID 11970081) is methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate is COC(=O)/C=C\[C@H]1[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The InChIKey is CCBZBLUNHZKKAA-OQHUYWJDSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-4-6-12(7-5-10)20(17,18)15-11(2)13(15)8-9-14(16)19-3/h4-9,11,13H,1-3H3/b9-8-/t11-,13-,15?/m0/s1.
What are the key properties of methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate has a molecular weight of 295.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 11970081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).