tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C20H22FNO4S — CID 11689682

IUPACtert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)OC(C)(C)C)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-13-5-11-16(12-6-13)27(24,25)22-17(14-7-9-15(21)10-8-14)18(22)19(23)26-20(2,3)4/h5-12,17-18H,1-4H3
InChIKeyLRLRNXLYCDAWQJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 11689682) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID11689682
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Nametert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C(C(=O)OC(C)(C)C)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-13-5-11-16(12-6-13)27(24,25)22-17(14-7-9-15(21)10-8-14)18(22)19(23)26-20(2,3)4/h5-12,17-18H,1-4H3
InChIKeyLRLRNXLYCDAWQJ-UHFFFAOYSA-N
XLogP3.59
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.59
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 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
CID 16746543
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
Ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359098
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
tert-butyl (2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12964593
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991714
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991717
Ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101958306
Ethyl 4-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 101958308
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 11689682) is tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C(C(=O)OC(C)(C)C)C2c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is LRLRNXLYCDAWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-13-5-11-16(12-6-13)27(24,25)22-17(14-7-9-15(21)10-8-14)18(22)19(23)26-20(2,3)4/h5-12,17-18H,1-4H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 11689682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).