tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

C21H25NO4S — CID 10810267

IUPACtert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)[C@]2(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO4S/c1-15-11-13-17(14-12-15)27(24,25)22-18(16-9-7-6-8-10-16)21(22,5)19(23)26-20(2,3)4/h6-14,18H,1-5H3/t18-,21+,22?/m0/s1
InChIKeySFEWUWGRAPMCSD-UTCGOKLKSA-N
MW387.50 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (PubChem CID 10810267) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
PubChem CID10810267
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nametert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)[C@]2(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO4S/c1-15-11-13-17(14-12-15)27(24,25)22-18(16-9-7-6-8-10-16)21(22,5)19(23)26-20(2,3)4/h6-14,18H,1-5H3/t18-,21+,22?/m0/s1
InChIKeySFEWUWGRAPMCSD-UTCGOKLKSA-N
XLogP3.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.84
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 tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (CID 10810267) is tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)[C@]2(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The InChIKey is SFEWUWGRAPMCSD-UTCGOKLKSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-11-13-17(14-12-15)27(24,25)22-18(16-9-7-6-8-10-16)21(22,5)19(23)26-20(2,3)4/h6-14,18H,1-5H3/t18-,21+,22?/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10810267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).