ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C19H18FNO5S — CID 102487263

IUPACethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccc(F)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18FNO5S/c1-3-26-18(23)19(17(22)14-6-8-15(20)9-7-14)12-21(19)27(24,25)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyFLBVPPHAHIORGO-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.32
Rot. Bonds6

About ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 102487263) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID102487263
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Nameethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccc(F)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18FNO5S/c1-3-26-18(23)19(17(22)14-6-8-15(20)9-7-14)12-21(19)27(24,25)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyFLBVPPHAHIORGO-UHFFFAOYSA-N
XLogP2.32
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.32
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

2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 53384076
1-(4-fluorophenyl)-2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]ethanone
CID 53382888
1-(4-fluorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone
CID 53384067
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
diethyl (3R)-4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134954871
Diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate
CID 138967364
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
Ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 88865349
Ethyl 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate
CID 102346900
diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 132529424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 102487263) is ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)C1(C(=O)c2ccc(F)cc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is FLBVPPHAHIORGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-3-26-18(23)19(17(22)14-6-8-15(20)9-7-14)12-21(19)27(24,25)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 102487263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).