tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate

C18H25NO4S — CID 25158165

IUPACtert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
SMILESCc1cc(C)c(S(=O)(=O)N2C[C@@H]2/C=C\C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H25NO4S/c1-12-9-13(2)17(14(3)10-12)24(21,22)19-11-15(19)7-8-16(20)23-18(4,5)6/h7-10,15H,11H2,1-6H3/b8-7-/t15-,19?/m0/s1
InChIKeyNMIHFSSDWJOZEN-ZPCFBNSYSA-N
MW351.47 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate

tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate (PubChem CID 25158165) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
PubChem CID25158165
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nametert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
SMILESCc1cc(C)c(S(=O)(=O)N2C[C@@H]2/C=C\C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H25NO4S/c1-12-9-13(2)17(14(3)10-12)24(21,22)19-11-15(19)7-8-16(20)23-18(4,5)6/h7-10,15H,11H2,1-6H3/b8-7-/t15-,19?/m0/s1
InChIKeyNMIHFSSDWJOZEN-ZPCFBNSYSA-N
XLogP2.88
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.88
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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Related Compounds

tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529364
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)
CID 164886801
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
CID 66754987
(4R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 53211332
tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate
CID 102401002
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
(3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane
CID 16753058
(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977173

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate (CID 25158165) is tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate is Cc1cc(C)c(S(=O)(=O)N2C[C@@H]2/C=C\C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The InChIKey is NMIHFSSDWJOZEN-ZPCFBNSYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-9-13(2)17(14(3)10-12)24(21,22)19-11-15(19)7-8-16(20)23-18(4,5)6/h7-10,15H,11H2,1-6H3/b8-7-/t15-,19?/m0/s1.
What are the key properties of tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate?
tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate has a molecular weight of 351.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 25158165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).