ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

C18H19NO4S — CID 10914941

IUPACethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16-,17-,19?/m1/s1
InChIKeyUNORJTNECKALMV-QNZPCDNOSA-N
MW345.42 g/mol
LogP2.67
Rot. Bonds5

About ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (PubChem CID 10914941) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
PubChem CID10914941
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16-,17-,19?/m1/s1
InChIKeyUNORJTNECKALMV-QNZPCDNOSA-N
XLogP2.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (CID 10914941) is ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The InChIKey is UNORJTNECKALMV-QNZPCDNOSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-23-18(20)17-16(14-7-5-4-6-8-14)19(17)24(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3/t16-,17-,19?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10914941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).