2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine

C18H17NO3S — CID 139255934

IUPAC2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESC#Cc1cc(OC)ccc1C1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO3S/c1-4-14-11-15(22-3)7-10-17(14)18-12-19(18)23(20,21)16-8-5-13(2)6-9-16/h1,5-11,18H,12H2,2-3H3
InChIKeySYJKYGNALGJXPU-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.73
Rot. Bonds4

About 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine

2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 139255934) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
PubChem CID139255934
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESC#Cc1cc(OC)ccc1C1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO3S/c1-4-14-11-15(22-3)7-10-17(14)18-12-19(18)23(20,21)16-8-5-13(2)6-9-16/h1,5-11,18H,12H2,2-3H3
InChIKeySYJKYGNALGJXPU-UHFFFAOYSA-N
XLogP2.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231
5-methoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087575
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine (CID 139255934) is 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine is C#Cc1cc(OC)ccc1C1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is SYJKYGNALGJXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-4-14-11-15(22-3)7-10-17(14)18-12-19(18)23(20,21)16-8-5-13(2)6-9-16/h1,5-11,18H,12H2,2-3H3.
What are the key properties of 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine?
2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 327.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynyl-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 139255934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).