[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate

C17H17NO4S — CID 11739039

IUPAC[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4S/c1-13-7-9-16(10-8-13)23(20,21)18-11-15(18)12-22-17(19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,18?/m0/s1
InChIKeyRBMPYHMZLJQPSM-BUSXIPJBSA-N
MW331.39 g/mol
LogP2.22
Rot. Bonds5

About [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate

[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate (PubChem CID 11739039) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
PubChem CID11739039
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4S/c1-13-7-9-16(10-8-13)23(20,21)18-11-15(18)12-22-17(19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,18?/m0/s1
InChIKeyRBMPYHMZLJQPSM-BUSXIPJBSA-N
XLogP2.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 15343427
[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 11799379
[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate
CID 88693263
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 101154349

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate (CID 11739039) is [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate is Cc1ccc(S(=O)(=O)N2C[C@H]2COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate?
The InChIKey is RBMPYHMZLJQPSM-BUSXIPJBSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-13-7-9-16(10-8-13)23(20,21)18-11-15(18)12-22-17(19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,18?/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate?
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate has a molecular weight of 331.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate is sourced from PubChem (CID 11739039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).