methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate

C16H21NO5S — CID 122276607

IUPACmethyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCC23CCOCC3)cc1
InChIInChI=1S/C16H21NO5S/c1-21-15(18)12-2-4-13(5-3-12)23(19,20)17-14-6-7-16(14)8-10-22-11-9-16/h2-5,14,17H,6-11H2,1H3
InChIKeyPQZFGBQHBPCOME-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate

methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate (PubChem CID 122276607) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate
PubChem CID122276607
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCC23CCOCC3)cc1
InChIInChI=1S/C16H21NO5S/c1-21-15(18)12-2-4-13(5-3-12)23(19,20)17-14-6-7-16(14)8-10-22-11-9-16/h2-5,14,17H,6-11H2,1H3
InChIKeyPQZFGBQHBPCOME-UHFFFAOYSA-N
XLogP1.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(7-oxaspiro[3.5]nonan-3-ylcarbamoyl)benzoate
CID 122276170
3-fluoro-4-methoxy-N-(7-oxaspiro[3.5]nonan-3-yl)benzenesulfonamide
CID 122276580
methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylsulfamoyl)benzoate
CID 47065116
N-(7-oxaspiro[3.5]nonan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122276592
N-(7-oxaspiro[3.5]nonan-3-yl)-3-phenylbenzenesulfonamide
CID 122276632
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
CID 119967795
methyl 4-[[(1S)-cyclohex-3-en-1-yl]sulfamoyl]benzoate
CID 124505936
2-bromo-N-(7-oxaspiro[3.5]nonan-3-yl)benzenesulfonamide
CID 122276603
3-fluoro-4-methoxy-N-(7-oxaspiro[3.5]nonan-3-yl)benzamide
CID 122276396
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332
N-(7-oxaspiro[3.5]nonan-3-yl)cyclopropanesulfonamide
CID 122276541

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate (CID 122276607) is methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NC2CCC23CCOCC3)cc1.
What is the InChIKey of methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate?
The InChIKey is PQZFGBQHBPCOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-21-15(18)12-2-4-13(5-3-12)23(19,20)17-14-6-7-16(14)8-10-22-11-9-16/h2-5,14,17H,6-11H2,1H3.
What are the key properties of methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate?
methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate has a molecular weight of 339.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-oxaspiro[3.5]nonan-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 122276607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).