1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine

C13H17F2NO3S — CID 163863964

IUPAC1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
SMILESCOc1cc(F)c(C2CN2S(=O)(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H17F2NO3S/c1-13(2,3)20(17,18)16-7-11(16)12-9(14)5-8(19-4)6-10(12)15/h5-6,11H,7H2,1-4H3
InChIKeyPEZMQZAKTZKJDJ-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.46
Rot. Bonds3

About 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine

1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine (PubChem CID 163863964) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
PubChem CID163863964
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
SMILESCOc1cc(F)c(C2CN2S(=O)(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H17F2NO3S/c1-13(2,3)20(17,18)16-7-11(16)12-9(14)5-8(19-4)6-10(12)15/h5-6,11H,7H2,1-4H3
InChIKeyPEZMQZAKTZKJDJ-UHFFFAOYSA-N
XLogP2.46
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
The IUPAC name of 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine (CID 163863964) is 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine.
What is the SMILES notation for 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
The canonical SMILES for 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine is COc1cc(F)c(C2CN2S(=O)(=O)C(C)(C)C)c(F)c1.
What is the InChIKey of 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
The InChIKey is PEZMQZAKTZKJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-13(2,3)20(17,18)16-7-11(16)12-9(14)5-8(19-4)6-10(12)15/h5-6,11H,7H2,1-4H3.
What are the key properties of 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine?
1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine has a molecular weight of 305.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine is sourced from PubChem (CID 163863964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).