methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate

C14H17FN2O4S — CID 120721448

IUPACmethyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C14H17FN2O4S/c1-21-14(18)13-11(15)3-2-4-12(13)22(19,20)17-9-10-5-7-16-8-6-10/h2-5,16-17H,6-9H2,1H3
InChIKeyNKXXRXYTHYEGHJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.81
Rot. Bonds5

About methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate

methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate (PubChem CID 120721448) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
PubChem CID120721448
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C14H17FN2O4S/c1-21-14(18)13-11(15)3-2-4-12(13)22(19,20)17-9-10-5-7-16-8-6-10/h2-5,16-17H,6-9H2,1H3
InChIKeyNKXXRXYTHYEGHJ-UHFFFAOYSA-N
XLogP0.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate (CID 120721448) is methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate is COC(=O)c1c(F)cccc1S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The InChIKey is NKXXRXYTHYEGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-21-14(18)13-11(15)3-2-4-12(13)22(19,20)17-9-10-5-7-16-8-6-10/h2-5,16-17H,6-9H2,1H3.
What are the key properties of methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate has a molecular weight of 328.37 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 120721448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).