(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine

C15H19NO2S — CID 100926221

IUPAC(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
SMILESC#C[C@@H]1[C@@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO2S/c1-5-14-15(10-11(2)3)16(14)19(17,18)13-8-6-12(4)7-9-13/h1,6-9,11,14-15H,10H2,2-4H3/t14-,15-,16?/m1/s1
InChIKeyJJCWDFPSPVOCAD-YGFGXBMJSA-N
MW277.39 g/mol
LogP2.42
Rot. Bonds4

About (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine

(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine (PubChem CID 100926221) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine.

Molecular Properties

Compound Name(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
PubChem CID100926221
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
SMILESC#C[C@@H]1[C@@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO2S/c1-5-14-15(10-11(2)3)16(14)19(17,18)13-8-6-12(4)7-9-13/h1,6-9,11,14-15H,10H2,2-4H3/t14-,15-,16?/m1/s1
InChIKeyJJCWDFPSPVOCAD-YGFGXBMJSA-N
XLogP2.42
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(4S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 10685425
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 135022396
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(2R,4S)-1,4-bis-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyridine
CID 102115233
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
CID 134833469
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine?
The IUPAC name of (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine (CID 100926221) is (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine.
What is the SMILES notation for (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine?
The canonical SMILES for (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine is C#C[C@@H]1[C@@H](CC(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine?
The InChIKey is JJCWDFPSPVOCAD-YGFGXBMJSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-5-14-15(10-11(2)3)16(14)19(17,18)13-8-6-12(4)7-9-13/h1,6-9,11,14-15H,10H2,2-4H3/t14-,15-,16?/m1/s1.
What are the key properties of (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine?
(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine has a molecular weight of 277.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine is sourced from PubChem (CID 100926221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).