(2S)-2-benzyl-1-tert-butylsulfonylaziridine

C13H19NO2S — CID 102284684

IUPAC(2S)-2-benzyl-1-tert-butylsulfonylaziridine
SMILESCC(C)(C)S(=O)(=O)N1C[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)17(15,16)14-10-12(14)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-,14?/m0/s1
InChIKeyQIYSDTGPXGDKAD-NBFOIZRFSA-N
MW253.37 g/mol
LogP2.04
Rot. Bonds3

About (2S)-2-benzyl-1-tert-butylsulfonylaziridine

(2S)-2-benzyl-1-tert-butylsulfonylaziridine (PubChem CID 102284684) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-2-benzyl-1-tert-butylsulfonylaziridine.

Molecular Properties

Compound Name(2S)-2-benzyl-1-tert-butylsulfonylaziridine
PubChem CID102284684
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-benzyl-1-tert-butylsulfonylaziridine
SMILESCC(C)(C)S(=O)(=O)N1C[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)17(15,16)14-10-12(14)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-,14?/m0/s1
InChIKeyQIYSDTGPXGDKAD-NBFOIZRFSA-N
XLogP2.04
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-benzyl-1-methylaziridine
CID 87174257
1-tert-butylsulfonyl-5-phenylpyrrolidin-3-ol
CID 168788077
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2R)-2-benzyl-1-methylsulfonylpiperazine
CID 94990746
(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione
CID 139093059
2-benzyl-1-tert-butylpyrrolidine
CID 44597926
[(2S)-2-benzylaziridin-1-yl]-diphenylphosphane
CID 10881653
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
2-benzyl-5-methyl-4-(2-methylphenyl)sulfonylmorpholine
CID 110644108
(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 90119376
1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine
CID 102104472
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-tert-butylsulfonylaziridine?
The IUPAC name of (2S)-2-benzyl-1-tert-butylsulfonylaziridine (CID 102284684) is (2S)-2-benzyl-1-tert-butylsulfonylaziridine.
What is the SMILES notation for (2S)-2-benzyl-1-tert-butylsulfonylaziridine?
The canonical SMILES for (2S)-2-benzyl-1-tert-butylsulfonylaziridine is CC(C)(C)S(=O)(=O)N1C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-1-tert-butylsulfonylaziridine?
The InChIKey is QIYSDTGPXGDKAD-NBFOIZRFSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,3)17(15,16)14-10-12(14)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-,14?/m0/s1.
What are the key properties of (2S)-2-benzyl-1-tert-butylsulfonylaziridine?
(2S)-2-benzyl-1-tert-butylsulfonylaziridine has a molecular weight of 253.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-tert-butylsulfonylaziridine is sourced from PubChem (CID 102284684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).