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

C21H29NO4S — CID 102085018

IUPAC[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO4S/c1-8-20(26-17(7)23)21(15(4)5)19(13-14(2)3)22(21)27(24,25)18-11-9-16(6)10-12-18/h1,9-12,14-15,19-20H,13H2,2-7H3/t19-,20+,21+,22?/m0/s1
InChIKeyAOMYCNPZFOJWEJ-DJQAVYROSA-N
MW391.53 g/mol
LogP3.37
Rot. Bonds7

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

[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate (PubChem CID 102085018) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is [(1R)-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)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
PubChem CID102085018
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]1(C(C)C)[C@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO4S/c1-8-20(26-17(7)23)21(15(4)5)19(13-14(2)3)22(21)27(24,25)18-11-9-16(6)10-12-18/h1,9-12,14-15,19-20H,13H2,2-7H3/t19-,20+,21+,22?/m0/s1
InChIKeyAOMYCNPZFOJWEJ-DJQAVYROSA-N
XLogP3.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.37
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]prop-2-ynyl] acetate?
The IUPAC name of [(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate (CID 102085018) is [(1R)-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)-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)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate is C#C[C@@H](OC(C)=O)[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]prop-2-ynyl] acetate?
The InChIKey is AOMYCNPZFOJWEJ-DJQAVYROSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-8-20(26-17(7)23)21(15(4)5)19(13-14(2)3)22(21)27(24,25)18-11-9-16(6)10-12-18/h1,9-12,14-15,19-20H,13H2,2-7H3/t19-,20+,21+,22?/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]prop-2-ynyl] acetate?
[(1R)-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 391.53 g/mol, XLogP of 3.37, 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]prop-2-ynyl] acetate is sourced from PubChem (CID 102085018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).