ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate

C15H21FN2O4S — CID 120722828

IUPACethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1cc(F)cc(S(=O)(=O)NC2CNCCC2C)c1
InChIInChI=1S/C15H21FN2O4S/c1-3-22-15(19)11-6-12(16)8-13(7-11)23(20,21)18-14-9-17-5-4-10(14)2/h6-8,10,14,17-18H,3-5,9H2,1-2H3
InChIKeyRSZMREJTEBTVKP-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.28
Rot. Bonds5

About ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate

ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate (PubChem CID 120722828) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
PubChem CID120722828
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Nameethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1cc(F)cc(S(=O)(=O)NC2CNCCC2C)c1
InChIInChI=1S/C15H21FN2O4S/c1-3-22-15(19)11-6-12(16)8-13(7-11)23(20,21)18-14-9-17-5-4-10(14)2/h6-8,10,14,17-18H,3-5,9H2,1-2H3
InChIKeyRSZMREJTEBTVKP-UHFFFAOYSA-N
XLogP1.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-fluoro-5-[(2-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120726431
ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate
CID 120720148
3-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722663
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104
3,5-difluoro-N-(4-methylpiperidin-3-yl)benzamide
CID 63326352
ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 120723211
ethyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]-5-fluorobenzoate;hydrochloride
CID 120722135
3-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 55202262
3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722842
ethyl 3-[[(2R)-2-(ethylamino)propyl]sulfamoyl]-5-fluorobenzoate;hydrochloride
CID 120664775
N-[[2-methoxy-5-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]methyl]propanamide;hydrochloride
CID 120722908
methyl 5-methyl-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722598

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate?
The IUPAC name of ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate (CID 120722828) is ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate is CCOC(=O)c1cc(F)cc(S(=O)(=O)NC2CNCCC2C)c1.
What is the InChIKey of ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate?
The InChIKey is RSZMREJTEBTVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-3-22-15(19)11-6-12(16)8-13(7-11)23(20,21)18-14-9-17-5-4-10(14)2/h6-8,10,14,17-18H,3-5,9H2,1-2H3.
What are the key properties of ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate?
ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate has a molecular weight of 344.41 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 120722828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).