2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine

C23H19NO2S — CID 139255937

IUPAC2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
SMILESC#Cc1ccccc1C1C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19NO2S/c1-3-18-9-7-8-12-21(18)23-22(19-10-5-4-6-11-19)24(23)27(25,26)20-15-13-17(2)14-16-20/h1,4-16,22-23H,2H3
InChIKeyQJECFOSREVRSPM-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.46
Rot. Bonds4

About 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine

2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine (PubChem CID 139255937) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine.

Molecular Properties

Compound Name2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
PubChem CID139255937
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
SMILESC#Cc1ccccc1C1C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19NO2S/c1-3-18-9-7-8-12-21(18)23-22(19-10-5-4-6-11-19)24(23)27(25,26)20-15-13-17(2)14-16-20/h1,4-16,22-23H,2H3
InChIKeyQJECFOSREVRSPM-UHFFFAOYSA-N
XLogP4.46
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.46
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 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine 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,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
CID 15425714
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 10950521
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
CID 101070988

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
The IUPAC name of 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine (CID 139255937) is 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine.
What is the SMILES notation for 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
The canonical SMILES for 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine is C#Cc1ccccc1C1C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
The InChIKey is QJECFOSREVRSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-3-18-9-7-8-12-21(18)23-22(19-10-5-4-6-11-19)24(23)27(25,26)20-15-13-17(2)14-16-20/h1,4-16,22-23H,2H3.
What are the key properties of 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine has a molecular weight of 373.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine is sourced from PubChem (CID 139255937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).