methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate

C21H25NO4S — CID 177451825

IUPACmethyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate
SMILESCO/C(=N\S(=O)C(C)(C)C)[C@@]1(c2ccccc2)O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H25NO4S/c1-20(2,3)27(23)22-19(25-5)21(16-9-7-6-8-10-16)18(26-21)15-11-13-17(24-4)14-12-15/h6-14,18H,1-5H3/b22-19-/t18-,21+,27?/m1/s1
InChIKeyBIYQLHDVQLPEPB-WNCZTTGASA-N
MW387.50 g/mol
LogP4.17
Rot. Bonds5

About methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate

methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate (PubChem CID 177451825) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate.

Molecular Properties

Compound Namemethyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate
PubChem CID177451825
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate
SMILESCO/C(=N\S(=O)C(C)(C)C)[C@@]1(c2ccccc2)O[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H25NO4S/c1-20(2,3)27(23)22-19(25-5)21(16-9-7-6-8-10-16)18(26-21)15-11-13-17(24-4)14-12-15/h6-14,18H,1-5H3/b22-19-/t18-,21+,27?/m1/s1
InChIKeyBIYQLHDVQLPEPB-WNCZTTGASA-N
XLogP4.17
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)oxiran-2-yl]methanol
CID 141365538
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
methyl (2R,3R)-3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]oxirane-2-carboxylate
CID 15503779
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
3-benzyl-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 4916828
(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71680686
[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
CID 22847896
methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
CID 164680983
[(3S,4R)-3-(4-methoxyphenyl)-4-phenyl-2-(2-phenylpropan-2-yl)oxazetidin-4-yl]methanol
CID 101407263
(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
CID 51031994
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
2,3,3,4,5,5-hexafluoro-2,4,6-tris(4-methoxyphenyl)oxane
CID 175398131

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate?
The IUPAC name of methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate (CID 177451825) is methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate.
What is the SMILES notation for methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate?
The canonical SMILES for methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate is CO/C(=N\S(=O)C(C)(C)C)[C@@]1(c2ccccc2)O[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate?
The InChIKey is BIYQLHDVQLPEPB-WNCZTTGASA-N. The full InChI is InChI=1S/C21H25NO4S/c1-20(2,3)27(23)22-19(25-5)21(16-9-7-6-8-10-16)18(26-21)15-11-13-17(24-4)14-12-15/h6-14,18H,1-5H3/b22-19-/t18-,21+,27?/m1/s1.
What are the key properties of methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate?
methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate has a molecular weight of 387.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,2S,3R)-N-tert-butylsulfinyl-3-(4-methoxyphenyl)-2-phenyloxirane-2-carboximidate is sourced from PubChem (CID 177451825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).