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

C16H23FN2O4S — CID 120720148

IUPACethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate
SMILESCCOC(=O)c1cc(F)cc(S(=O)(=O)NCC2(C)CCNCC2)c1
InChIInChI=1S/C16H23FN2O4S/c1-3-23-15(20)12-8-13(17)10-14(9-12)24(21,22)19-11-16(2)4-6-18-7-5-16/h8-10,18-19H,3-7,11H2,1-2H3
InChIKeySGUOURVLNPSRFK-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.67
Rot. Bonds6

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

ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate (PubChem CID 120720148) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate
PubChem CID120720148
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nameethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate
SMILESCCOC(=O)c1cc(F)cc(S(=O)(=O)NCC2(C)CCNCC2)c1
InChIInChI=1S/C16H23FN2O4S/c1-3-23-15(20)12-8-13(17)10-14(9-12)24(21,22)19-11-16(2)4-6-18-7-5-16/h8-10,18-19H,3-7,11H2,1-2H3
InChIKeySGUOURVLNPSRFK-UHFFFAOYSA-N
XLogP1.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[(2R)-2-(ethylamino)propyl]sulfamoyl]-5-fluorobenzoate;hydrochloride
CID 120664775
4-fluoro-3,5-dimethyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720559
ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722828
methyl 4-[(4-methylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate
CID 120719871
4-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120719852
ethyl 3-fluoro-5-[(2-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120726431
3,5-difluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896329
N-[2-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]phenyl]acetamide;hydrochloride
CID 120720457
2-methoxy-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzamide;hydrochloride
CID 120720413
ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate
CID 120896425
4-methyl-N-[(4-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719842
2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719849

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate?
The IUPAC name of ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate (CID 120720148) is ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate?
The canonical SMILES for ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate is CCOC(=O)c1cc(F)cc(S(=O)(=O)NCC2(C)CCNCC2)c1.
What is the InChIKey of ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate?
The InChIKey is SGUOURVLNPSRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-3-23-15(20)12-8-13(17)10-14(9-12)24(21,22)19-11-16(2)4-6-18-7-5-16/h8-10,18-19H,3-7,11H2,1-2H3.
What are the key properties of ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate?
ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate has a molecular weight of 358.44 g/mol, XLogP of 1.67, 6 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-4-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 120720148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).