methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate

C13H17NO4S — CID 166643397

IUPACmethyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17NO4S/c1-9(2)10-4-6-11(7-5-10)19(16,17)14-8-12(14)13(15)18-3/h4-7,9,12H,8H2,1-3H3
InChIKeyYYDPFNSJLUXSKY-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.36
Rot. Bonds4

About methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate

methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 166643397) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID166643397
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17NO4S/c1-9(2)10-4-6-11(7-5-10)19(16,17)14-8-12(14)13(15)18-3/h4-7,9,12H,8H2,1-3H3
InChIKeyYYDPFNSJLUXSKY-UHFFFAOYSA-N
XLogP1.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.36
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

methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
1-(4-propan-2-ylphenyl)sulfonylazetidin-3-ol
CID 55177243
methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate
CID 154726937

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate (CID 166643397) is methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate is COC(=O)C1CN1S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is YYDPFNSJLUXSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(2)10-4-6-11(7-5-10)19(16,17)14-8-12(14)13(15)18-3/h4-7,9,12H,8H2,1-3H3.
What are the key properties of methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate?
methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 166643397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).