ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C19H21NO5S — CID 11036160

IUPACethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H](O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-19(22)17-16(18(21)14-7-5-4-6-8-14)20(17)26(23,24)15-11-9-13(2)10-12-15/h4-12,16-18,21H,3H2,1-2H3/t16-,17-,18-,20?/m1/s1
InChIKeyFDXKLYXIWOOCJG-KYJJNMIMSA-N
MW375.45 g/mol
LogP2.03
Rot. Bonds6

About ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 11036160) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID11036160
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nameethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H](O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-3-25-19(22)17-16(18(21)14-7-5-4-6-8-14)20(17)26(23,24)15-11-9-13(2)10-12-15/h4-12,16-18,21H,3H2,1-2H3/t16-,17-,18-,20?/m1/s1
InChIKeyFDXKLYXIWOOCJG-KYJJNMIMSA-N
XLogP2.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
CID 2077736
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 10808987
ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 10544922
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
CID 4987233
ethyl (2S,3R)-3-[(R)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 11481451
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 11036160) is ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@H]([C@H](O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is FDXKLYXIWOOCJG-KYJJNMIMSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-25-19(22)17-16(18(21)14-7-5-4-6-8-14)20(17)26(23,24)15-11-9-13(2)10-12-15/h4-12,16-18,21H,3H2,1-2H3/t16-,17-,18-,20?/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 11036160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).