[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate

C24H33NO4S — CID 102085016

IUPAC[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
SMILESCC(=O)O[C@H](C#CC1CC1)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33NO4S/c1-16(2)15-22-24(17(3)4,23(29-19(6)26)14-11-20-9-10-20)25(22)30(27,28)21-12-7-18(5)8-13-21/h7-8,12-13,16-17,20,22-23H,9-10,15H2,1-6H3/t22-,23+,24+,25?/m0/s1
InChIKeyYMUOHJGOXORKOC-QPDXQIEMSA-N
MW431.60 g/mol
LogP4.15
Rot. Bonds7

About [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate

[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate (PubChem CID 102085016) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate.

Molecular Properties

Compound Name[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
PubChem CID102085016
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
SMILESCC(=O)O[C@H](C#CC1CC1)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33NO4S/c1-16(2)15-22-24(17(3)4,23(29-19(6)26)14-11-20-9-10-20)25(22)30(27,28)21-12-7-18(5)8-13-21/h7-8,12-13,16-17,20,22-23H,9-10,15H2,1-6H3/t22-,23+,24+,25?/m0/s1
InChIKeyYMUOHJGOXORKOC-QPDXQIEMSA-N
XLogP4.15
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate with MolForge

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Related Compounds

[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate
CID 16680226
[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate
CID 102085013
[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate
CID 102085017
[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
CID 102085018
[(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate
CID 102085019
Ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 135069669
[3-Methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate
CID 164684301
[(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate
CID 10829603
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate
CID 11285329
Ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate
CID 16757125
Ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 71490480
[2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate
CID 101395207

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate?
The IUPAC name of [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate (CID 102085016) is [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate.
What is the SMILES notation for [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate?
The canonical SMILES for [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate is CC(=O)O[C@H](C#CC1CC1)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate?
The InChIKey is YMUOHJGOXORKOC-QPDXQIEMSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-16(2)15-22-24(17(3)4,23(29-19(6)26)14-11-20-9-10-20)25(22)30(27,28)21-12-7-18(5)8-13-21/h7-8,12-13,16-17,20,22-23H,9-10,15H2,1-6H3/t22-,23+,24+,25?/m0/s1.
What are the key properties of [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate?
[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate has a molecular weight of 431.60 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate is sourced from PubChem (CID 102085016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).