[3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate

C19H27NO4S — CID 164684301

IUPAC[3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate
SMILESCC(=O)OCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)CCC=C(C)C
InChIInChI=1S/C19H27NO4S/c1-14(2)7-6-12-19(5)18(13-24-16(4)21)20(19)25(22,23)17-10-8-15(3)9-11-17/h7-11,18H,6,12-13H2,1-5H3
InChIKeyUGHZKDDSBOQIPM-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.44
Rot. Bonds7

About [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate

[3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate (PubChem CID 164684301) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate
PubChem CID164684301
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name[3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate
SMILESCC(=O)OCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)CCC=C(C)C
InChIInChI=1S/C19H27NO4S/c1-14(2)7-6-12-19(5)18(13-24-16(4)21)20(19)25(22,23)17-10-8-15(3)9-11-17/h7-11,18H,6,12-13H2,1-5H3
InChIKeyUGHZKDDSBOQIPM-UHFFFAOYSA-N
XLogP3.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
[(3S,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395281
[(3R,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395282
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
ethyl (5R)-5-fluoro-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 176439062
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
(S)-Methyl 1-tosylaziridine-2-carboxylate
CID 10445076
Methyl 1-(4-methylbenzenesulfonyl)aziridine-2-carboxylate
CID 10467538
Methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate?
The IUPAC name of [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate (CID 164684301) is [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate.
What is the SMILES notation for [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate?
The canonical SMILES for [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate is CC(=O)OCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)CCC=C(C)C.
What is the InChIKey of [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate?
The InChIKey is UGHZKDDSBOQIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-14(2)7-6-12-19(5)18(13-24-16(4)21)20(19)25(22,23)17-10-8-15(3)9-11-17/h7-11,18H,6,12-13H2,1-5H3.
What are the key properties of [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate?
[3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate has a molecular weight of 365.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate is sourced from PubChem (CID 164684301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).