[(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate

C12H14FNO4S — CID 90390548

IUPAC[(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate
SMILESCN(OC(=O)C1(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-12(7-8-12)11(15)18-14(2)19(16,17)10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3
InChIKeyRRLNTWQOUIOEIZ-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.70
Rot. Bonds4

About [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate

[(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate (PubChem CID 90390548) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate
PubChem CID90390548
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name[(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate
SMILESCN(OC(=O)C1(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-12(7-8-12)11(15)18-14(2)19(16,17)10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3
InChIKeyRRLNTWQOUIOEIZ-UHFFFAOYSA-N
XLogP1.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944089
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944092
N-[1-(aminomethyl)cyclohexyl]-4-fluoro-N-methylbenzenesulfonamide
CID 62007612
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 9426583
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 22633899
N-[2-(4-fluorophenyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 9210483
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 1262123
4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606910
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate (CID 90390548) is [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate is CN(OC(=O)C1(C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate?
The InChIKey is RRLNTWQOUIOEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-12(7-8-12)11(15)18-14(2)19(16,17)10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3.
What are the key properties of [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate?
[(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)sulfonyl-methylamino] 1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 90390548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).