methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate

C22H31N3O5S — CID 650835

IUPACmethyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)NC2CCCCC2)C3)cc1
InChIInChI=1S/C22H31N3O5S/c1-30-21(26)15-7-11-20(12-8-15)31(28,29)25-18-9-10-19(25)14-17(13-18)24-22(27)23-16-5-3-2-4-6-16/h7-8,11-12,16-19H,2-6,9-10,13-14H2,1H3,(H2,23,24,27)
InChIKeyAFFSTIGIZRAUDK-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.79
Rot. Bonds5

About methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate

methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate (PubChem CID 650835) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
PubChem CID650835
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Namemethyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)NC2CCCCC2)C3)cc1
InChIInChI=1S/C22H31N3O5S/c1-30-21(26)15-7-11-20(12-8-15)31(28,29)25-18-9-10-19(25)14-17(13-18)24-22(27)23-16-5-3-2-4-6-16/h7-8,11-12,16-19H,2-6,9-10,13-14H2,1H3,(H2,23,24,27)
InChIKeyAFFSTIGIZRAUDK-UHFFFAOYSA-N
XLogP2.79
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate (CID 650835) is methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)NC2CCCCC2)C3)cc1.
What is the InChIKey of methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
The InChIKey is AFFSTIGIZRAUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-30-21(26)15-7-11-20(12-8-15)31(28,29)25-18-9-10-19(25)14-17(13-18)24-22(27)23-16-5-3-2-4-6-16/h7-8,11-12,16-19H,2-6,9-10,13-14H2,1H3,(H2,23,24,27).
What are the key properties of methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate has a molecular weight of 449.57 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate is sourced from PubChem (CID 650835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).