2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine

C24H31NO2S — CID 101486933

IUPAC2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine
SMILESC/C(=C\CCc1ccccc1)CCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C24H31NO2S/c1-19(9-8-12-21-10-6-5-7-11-21)15-18-23-24(3,4)25(23)28(26,27)22-16-13-20(2)14-17-22/h5-7,9-11,13-14,16-17,23H,8,12,15,18H2,1-4H3/b19-9+
InChIKeyWLUQRKKYRZGILP-DJKKODMXSA-N
MW397.58 g/mol
LogP5.51
Rot. Bonds8

About 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine

2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 101486933) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine
PubChem CID101486933
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine
SMILESC/C(=C\CCc1ccccc1)CCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C24H31NO2S/c1-19(9-8-12-21-10-6-5-7-11-21)15-18-23-24(3,4)25(23)28(26,27)22-16-13-20(2)14-17-22/h5-7,9-11,13-14,16-17,23H,8,12,15,18H2,1-4H3/b19-9+
InChIKeyWLUQRKKYRZGILP-DJKKODMXSA-N
XLogP5.51
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 134942159
4-methyl-N-[oxo-phenyl-[(E)-5-phenylpent-2-en-2-yl]-λ6-sulfanylidene]benzenesulfonamide
CID 134933102
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
(5R)-3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-yl-4H-pyrazole
CID 138980794
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
4-methyl-7-phenylhept-4-en-1-ol
CID 71353866
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine (CID 101486933) is 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine is C/C(=C\CCc1ccccc1)CCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is WLUQRKKYRZGILP-DJKKODMXSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-19(9-8-12-21-10-6-5-7-11-21)15-18-23-24(3,4)25(23)28(26,27)22-16-13-20(2)14-17-22/h5-7,9-11,13-14,16-17,23H,8,12,15,18H2,1-4H3/b19-9+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine?
2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 397.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 101486933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).