methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

C14H18FNO4S — CID 3238512

IUPACmethyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1F
InChIInChI=1S/C14H18FNO4S/c1-10-5-7-16(8-6-10)21(18,19)11-3-4-13(15)12(9-11)14(17)20-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMBTSHNDRHMFHDS-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 3238512) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID3238512
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1F
InChIInChI=1S/C14H18FNO4S/c1-10-5-7-16(8-6-10)21(18,19)11-3-4-13(15)12(9-11)14(17)20-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMBTSHNDRHMFHDS-UHFFFAOYSA-N
XLogP2.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 3238512) is methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is MBTSHNDRHMFHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-10-5-7-16(8-6-10)21(18,19)11-3-4-13(15)12(9-11)14(17)20-2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 315.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 3238512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).