methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate

C17H24N2O5S — CID 171824917

IUPACmethyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C17H24N2O5S/c1-24-16(21)14-3-2-13(25(22,23)18-8-11-20)12-15(14)19-9-6-17(4-5-17)7-10-19/h2-3,12,18,20H,4-11H2,1H3
InChIKeyBKRCGVINSVIRNC-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.12
Rot. Bonds6

About methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate

methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate (PubChem CID 171824917) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate
PubChem CID171824917
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C17H24N2O5S/c1-24-16(21)14-3-2-13(25(22,23)18-8-11-20)12-15(14)19-9-6-17(4-5-17)7-10-19/h2-3,12,18,20H,4-11H2,1H3
InChIKeyBKRCGVINSVIRNC-UHFFFAOYSA-N
XLogP1.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate?
The IUPAC name of methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate (CID 171824917) is methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate?
The InChIKey is BKRCGVINSVIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-24-16(21)14-3-2-13(25(22,23)18-8-11-20)12-15(14)19-9-6-17(4-5-17)7-10-19/h2-3,12,18,20H,4-11H2,1H3.
What are the key properties of methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate?
methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate has a molecular weight of 368.46 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)benzoate is sourced from PubChem (CID 171824917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).