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

C21H21NO4S — CID 16680226

IUPAC[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO4S/c1-5-19(26-16(3)23)21(4)20(17-9-7-6-8-10-17)22(21)27(24,25)18-13-11-15(2)12-14-18/h1,6-14,19-20H,2-4H3/t19-,20+,21+,22?/m1/s1
InChIKeyHYGZUXUNBADSHU-ZPHWTRHBSA-N
MW383.47 g/mol
LogP3.06
Rot. Bonds5

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

[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate (PubChem CID 16680226) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate
PubChem CID16680226
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO4S/c1-5-19(26-16(3)23)21(4)20(17-9-7-6-8-10-17)22(21)27(24,25)18-13-11-15(2)12-14-18/h1,6-14,19-20H,2-4H3/t19-,20+,21+,22?/m1/s1
InChIKeyHYGZUXUNBADSHU-ZPHWTRHBSA-N
XLogP3.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.06
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] acetate with MolForge

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Related Compounds

Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10914941
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11142135
N-(oxiran-2-ylmethyl)-N-(1-phenylethyl)-4-propyl-benzenesulfonamide
CID 187619
Ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 88865349
methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10783719
tert-butyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10810267
methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10904086
ethyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10958900
methyl (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10969610

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] acetate?
The IUPAC name of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate (CID 16680226) is [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate.
What is the SMILES notation for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate?
The canonical SMILES for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate is C#C[C@@H](OC(C)=O)[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] acetate?
The InChIKey is HYGZUXUNBADSHU-ZPHWTRHBSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-5-19(26-16(3)23)21(4)20(17-9-7-6-8-10-17)22(21)27(24,25)18-13-11-15(2)12-14-18/h1,6-14,19-20H,2-4H3/t19-,20+,21+,22?/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] acetate?
[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate has a molecular weight of 383.47 g/mol, XLogP of 3.06, 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] acetate is sourced from PubChem (CID 16680226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).