(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine

C17H27NO2S — CID 95240344

IUPAC(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
SMILESCCCCCCCC[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27NO2S/c1-3-4-5-6-7-8-9-16-14-18(16)21(19,20)17-12-10-15(2)11-13-17/h10-13,16H,3-9,14H2,1-2H3/t16-,18?/m1/s1
InChIKeyFSGHEMOHOMKHDK-PYUWXLGESA-N
MW309.48 g/mol
LogP4.12
Rot. Bonds9

About (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine

(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine (PubChem CID 95240344) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine.

Molecular Properties

Compound Name(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
PubChem CID95240344
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
SMILESCCCCCCCC[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27NO2S/c1-3-4-5-6-7-8-9-16-14-18(16)21(19,20)17-12-10-15(2)11-13-17/h10-13,16H,3-9,14H2,1-2H3/t16-,18?/m1/s1
InChIKeyFSGHEMOHOMKHDK-PYUWXLGESA-N
XLogP4.12
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine
CID 11814383
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
N-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-pentylpiperidin-4-yl]acetamide
CID 102416695

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine?
The IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine (CID 95240344) is (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine.
What is the SMILES notation for (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine?
The canonical SMILES for (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine is CCCCCCCC[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine?
The InChIKey is FSGHEMOHOMKHDK-PYUWXLGESA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-4-5-6-7-8-9-16-14-18(16)21(19,20)17-12-10-15(2)11-13-17/h10-13,16H,3-9,14H2,1-2H3/t16-,18?/m1/s1.
What are the key properties of (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine?
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine has a molecular weight of 309.48 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine is sourced from PubChem (CID 95240344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).