methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate

C15H20N2O4S — CID 119967795

IUPACmethyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)10-2-6-14(7-3-10)22(19,20)17-13-8-11-4-5-12(9-13)16-11/h2-3,6-7,11-13,16-17H,4-5,8-9H2,1H3
InChIKeyUNPGSYAOCYNKQV-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.03
Rot. Bonds4

About methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate

methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate (PubChem CID 119967795) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
PubChem CID119967795
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1
InChIInChI=1S/C15H20N2O4S/c1-21-15(18)10-2-6-14(7-3-10)22(19,20)17-13-8-11-4-5-12(9-13)16-11/h2-3,6-7,11-13,16-17H,4-5,8-9H2,1H3
InChIKeyUNPGSYAOCYNKQV-UHFFFAOYSA-N
XLogP1.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate with MolForge

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Related Compounds

Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
4-(Azepane-1-sulfonyl)-benzoic acid methyl ester
CID 648590
Methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 650835
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938
Ethyl 4-(piperazine-1-sulfonyl)benzoate
CID 2367439
4-[3-(Cyclopropanecarbonyl-amino)-8-aza-bicyclo[3.2.1]octane-8-sulfonyl]-benzoic acid methyl ester
CID 3218231
Ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate
CID 4800529
Methyl 2-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 4822452
Methyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 25161503
4-[4-(Cycloheptylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 57400303

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate (CID 119967795) is methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1.
What is the InChIKey of methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate?
The InChIKey is UNPGSYAOCYNKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-21-15(18)10-2-6-14(7-3-10)22(19,20)17-13-8-11-4-5-12(9-13)16-11/h2-3,6-7,11-13,16-17H,4-5,8-9H2,1H3.
What are the key properties of methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate?
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate has a molecular weight of 324.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 119967795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).