[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate

C16H19NO5S — CID 11285329

IUPAC[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate
SMILESC#CCOC[C@H]1[C@H](COC(C)=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-4-9-21-10-15-16(11-22-13(3)18)17(15)23(19,20)14-7-5-12(2)6-8-14/h1,5-8,15-16H,9-11H2,2-3H3/t15-,16-,17?/m0/s1
InChIKeyDKYPXEHXPVRFHF-PYNWJHIZSA-N
MW337.40 g/mol
LogP0.95
Rot. Bonds7

About [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate

[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate (PubChem CID 11285329) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate
PubChem CID11285329
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate
SMILESC#CCOC[C@H]1[C@H](COC(C)=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-4-9-21-10-15-16(11-22-13(3)18)17(15)23(19,20)14-7-5-12(2)6-8-14/h1,5-8,15-16H,9-11H2,2-3H3/t15-,16-,17?/m0/s1
InChIKeyDKYPXEHXPVRFHF-PYNWJHIZSA-N
XLogP0.95
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
2-(Methoxymethyl)-1-(4-methylphenyl)sulfonylaziridine
CID 12191111
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727
(S)-Methyl 1-tosylaziridine-2-carboxylate
CID 10445076
Methyl 1-(4-methylbenzenesulfonyl)aziridine-2-carboxylate
CID 10467538
Methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
Methyl 2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11818058
Ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 15370200
methyl 3-[(E)-pentadec-1-enyl]-1-(p-tolylsulfinyl)aziridine-2-carboxylate
CID 6385137

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate (CID 11285329) is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate is C#CCOC[C@H]1[C@H](COC(C)=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate?
The InChIKey is DKYPXEHXPVRFHF-PYNWJHIZSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-4-9-21-10-15-16(11-22-13(3)18)17(15)23(19,20)14-7-5-12(2)6-8-14/h1,5-8,15-16H,9-11H2,2-3H3/t15-,16-,17?/m0/s1.
What are the key properties of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate?
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate has a molecular weight of 337.40 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(prop-2-ynoxymethyl)aziridin-2-yl]methyl acetate is sourced from PubChem (CID 11285329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).