methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C17H23NO5S — CID 135068720

IUPACmethyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCCCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OC
InChIInChI=1S/C17H23NO5S/c1-5-6-7-15-17(13(3)19,16(20)23-4)18(15)24(21,22)14-10-8-12(2)9-11-14/h8-11,15H,5-7H2,1-4H3
InChIKeyKDZZHLRLDBMEKS-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.06
Rot. Bonds7

About methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 135068720) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID135068720
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCCCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OC
InChIInChI=1S/C17H23NO5S/c1-5-6-7-15-17(13(3)19,16(20)23-4)18(15)24(21,22)14-10-8-12(2)9-11-14/h8-11,15H,5-7H2,1-4H3
InChIKeyKDZZHLRLDBMEKS-UHFFFAOYSA-N
XLogP2.06
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
Tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11689682
tert-butyl (2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12964593
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788
Ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 102487263
Diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate
CID 138967364
methyl (2R)-3-(cyclohexen-1-yl)-2-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 176425711
(2S,3S)-(+)-N-(p-toluenesulfinyl)-2-carbomethoxy-3-phenylaziridine
CID 10245181
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
CID 10470972
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10914941
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11142135

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 135068720) is methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCCCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is KDZZHLRLDBMEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-5-6-7-15-17(13(3)19,16(20)23-4)18(15)24(21,22)14-10-8-12(2)9-11-14/h8-11,15H,5-7H2,1-4H3.
What are the key properties of methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 135068720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).