[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate

C24H27NO4S — CID 102085013

IUPAC[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@@H](OC(=O)C(C)(C)C)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO4S/c1-7-20(29-22(26)23(3,4)5)24(6)21(18-11-9-8-10-12-18)25(24)30(27,28)19-15-13-17(2)14-16-19/h1,8-16,20-21H,2-6H3/t20-,21+,24+,25?/m1/s1
InChIKeyLUTSUEOVWPWILO-SNSIXXDBSA-N
MW425.55 g/mol
LogP4.09
Rot. Bonds5

About [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate

[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 102085013) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate
PubChem CID102085013
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@@H](OC(=O)C(C)(C)C)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO4S/c1-7-20(29-22(26)23(3,4)5)24(6)21(18-11-9-8-10-12-18)25(24)30(27,28)19-15-13-17(2)14-16-19/h1,8-16,20-21H,2-6H3/t20-,21+,24+,25?/m1/s1
InChIKeyLUTSUEOVWPWILO-SNSIXXDBSA-N
XLogP4.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.09
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)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate (CID 102085013) is [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate is C#C[C@@H](OC(=O)C(C)(C)C)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is LUTSUEOVWPWILO-SNSIXXDBSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-7-20(29-22(26)23(3,4)5)24(6)21(18-11-9-8-10-12-18)25(24)30(27,28)19-15-13-17(2)14-16-19/h1,8-16,20-21H,2-6H3/t20-,21+,24+,25?/m1/s1.
What are the key properties of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 425.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102085013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).