methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

C17H17NO4S — CID 11325007

IUPACmethyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S/c1-12-8-10-14(11-9-12)23(20,21)18-15(16(18)17(19)22-2)13-6-4-3-5-7-13/h3-11,15-16H,1-2H3
InChIKeyBLMMFXVDNMRBEW-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.28
Rot. Bonds4

About methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (PubChem CID 11325007) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
PubChem CID11325007
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO4S/c1-12-8-10-14(11-9-12)23(20,21)18-15(16(18)17(19)22-2)13-6-4-3-5-7-13/h3-11,15-16H,1-2H3
InChIKeyBLMMFXVDNMRBEW-UHFFFAOYSA-N
XLogP2.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.28
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 methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (CID 11325007) is methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is COC(=O)C1C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The InChIKey is BLMMFXVDNMRBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-8-10-14(11-9-12)23(20,21)18-15(16(18)17(19)22-2)13-6-4-3-5-7-13/h3-11,15-16H,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 11325007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).