diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate

C17H23NO6S — CID 139121097

IUPACdiethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO6S/c1-5-14-17(15(19)23-6-2,16(20)24-7-3)18(14)25(21,22)13-10-8-12(4)9-11-13/h8-11,14H,5-7H2,1-4H3/t14-,18?/m0/s1
InChIKeyLUPDXWIDOOVNAH-PIVQAISJSA-N
MW369.44 g/mol
LogP1.64
Rot. Bonds7

About diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate

diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (PubChem CID 139121097) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
PubChem CID139121097
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namediethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO6S/c1-5-14-17(15(19)23-6-2,16(20)24-7-3)18(14)25(21,22)13-10-8-12(4)9-11-13/h8-11,14H,5-7H2,1-4H3/t14-,18?/m0/s1
InChIKeyLUPDXWIDOOVNAH-PIVQAISJSA-N
XLogP1.64
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Diethyl 2-[({3-methyl-1-[(4-methylphenyl)sulfonyl]-2-aziridinyl}carbonyl)amino]malonate
CID 4987233
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382883
2-Aziridinecarboxylic acid,1-[(4-methylphenyl)sulfonyl]-2-(trifluoromethyl)-, ethyl ester, (2S)-
CID 76417292
methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382882
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
Ethyl (2S)-1-(4-methylbenzene-1-sulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate
CID 56837208
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The IUPAC name of diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (CID 139121097) is diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](CC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The InChIKey is LUPDXWIDOOVNAH-PIVQAISJSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-5-14-17(15(19)23-6-2,16(20)24-7-3)18(14)25(21,22)13-10-8-12(4)9-11-13/h8-11,14H,5-7H2,1-4H3/t14-,18?/m0/s1.
What are the key properties of diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate has a molecular weight of 369.44 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 139121097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).