ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C17H21NO5S — CID 135069669

IUPACethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C2CC2)C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO5S/c1-4-23-16(20)17(15(19)13-7-8-13)12(3)18(17)24(21,22)14-9-5-11(2)6-10-14/h5-6,9-10,12-13H,4,7-8H2,1-3H3
InChIKeyKOCHYMDHSUVFCQ-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.67
Rot. Bonds6

About ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 135069669) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID135069669
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C2CC2)C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO5S/c1-4-23-16(20)17(15(19)13-7-8-13)12(3)18(17)24(21,22)14-9-5-11(2)6-10-14/h5-6,9-10,12-13H,4,7-8H2,1-3H3
InChIKeyKOCHYMDHSUVFCQ-UHFFFAOYSA-N
XLogP1.67
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10914941
(2S,3S)-(+)-N-(p-toluenesulfinyl)-2-carbomethoxy-3-isopropylaziridine
CID 11778479
ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 10948126
ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10958900
Methyl 3,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12127845
Ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 73089018
Diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate
CID 101666803
Dimethyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2,2-dicarboxylate
CID 101797343
[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
CID 102085016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 135069669) is ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)C1(C(=O)C2CC2)C(C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is KOCHYMDHSUVFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-4-23-16(20)17(15(19)13-7-8-13)12(3)18(17)24(21,22)14-9-5-11(2)6-10-14/h5-6,9-10,12-13H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 135069669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).