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

C27H33NO4S — CID 102085017

IUPAC[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate
SMILESCC(=O)O[C@H](C#Cc1ccccc1)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H33NO4S/c1-19(2)18-25-27(20(3)4,28(25)33(30,31)24-15-12-21(5)13-16-24)26(32-22(6)29)17-14-23-10-8-7-9-11-23/h7-13,15-16,19-20,25-26H,18H2,1-6H3/t25-,26+,27+,28?/m0/s1
InChIKeyCFMVGEWWKVFQOF-JRVZRWKPSA-N
MW467.63 g/mol
LogP4.79
Rot. Bonds7

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

[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate (PubChem CID 102085017) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate
PubChem CID102085017
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Name[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate
SMILESCC(=O)O[C@H](C#Cc1ccccc1)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H33NO4S/c1-19(2)18-25-27(20(3)4,28(25)33(30,31)24-15-12-21(5)13-16-24)26(32-22(6)29)17-14-23-10-8-7-9-11-23/h7-13,15-16,19-20,25-26H,18H2,1-6H3/t25-,26+,27+,28?/m0/s1
InChIKeyCFMVGEWWKVFQOF-JRVZRWKPSA-N
XLogP4.79
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.79
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate?
The IUPAC name of [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate (CID 102085017) is [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate.
What is the SMILES notation for [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate?
The canonical SMILES for [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate is CC(=O)O[C@H](C#Cc1ccccc1)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate?
The InChIKey is CFMVGEWWKVFQOF-JRVZRWKPSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-19(2)18-25-27(20(3)4,28(25)33(30,31)24-15-12-21(5)13-16-24)26(32-22(6)29)17-14-23-10-8-7-9-11-23/h7-13,15-16,19-20,25-26H,18H2,1-6H3/t25-,26+,27+,28?/m0/s1.
What are the key properties of [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate?
[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate has a molecular weight of 467.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate is sourced from PubChem (CID 102085017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).