3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine

C29H39NO2S — CID 134942159

IUPAC3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCC(=CCC/C(C)=C/CCc1ccccc1)CCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C29H39NO2S/c1-23(13-10-16-26-14-7-6-8-15-26)11-9-12-24(2)19-22-28-29(4,5)30(28)33(31,32)27-20-17-25(3)18-21-27/h6-8,12-15,17-18,20-21,28H,9-11,16,19,22H2,1-5H3/b23-13+,24-12?
InChIKeyIWBHGTHEAWYCLE-RXOMYYIVSA-N
MW465.70 g/mol
LogP7.23
Rot. Bonds11

About 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine

3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 134942159) has the molecular formula C29H39NO2S and a molecular weight of 465.70 g/mol. Its IUPAC name is 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
PubChem CID134942159
Molecular FormulaC29H39NO2S
Molecular Weight465.70 g/mol
Exact Mass465.27
IUPAC Name3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCC(=CCC/C(C)=C/CCc1ccccc1)CCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C29H39NO2S/c1-23(13-10-16-26-14-7-6-8-15-26)11-9-12-24(2)19-22-28-29(4,5)30(28)33(31,32)27-20-17-25(3)18-21-27/h6-8,12-15,17-18,20-21,28H,9-11,16,19,22H2,1-5H3/b23-13+,24-12?
InChIKeyIWBHGTHEAWYCLE-RXOMYYIVSA-N
XLogP7.23
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 57.23
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

2,2-dimethyl-3-[(E)-3-methyl-6-phenylhex-3-enyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101486933
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
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
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
[(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
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine (CID 134942159) is 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine is CC(=CCC/C(C)=C/CCc1ccccc1)CCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C.
What is the InChIKey of 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is IWBHGTHEAWYCLE-RXOMYYIVSA-N. The full InChI is InChI=1S/C29H39NO2S/c1-23(13-10-16-26-14-7-6-8-15-26)11-9-12-24(2)19-22-28-29(4,5)30(28)33(31,32)27-20-17-25(3)18-21-27/h6-8,12-15,17-18,20-21,28H,9-11,16,19,22H2,1-5H3/b23-13+,24-12?.
What are the key properties of 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine?
3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 465.70 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7E)-3,7-dimethyl-10-phenyldeca-3,7-dienyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 134942159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).