N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide

C20H26N2O4S — CID 136528732

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1oc3ccccc3c1CS(C)(=O)=O)C2
InChIInChI=1S/C20H26N2O4S/c1-22-14-6-5-7-15(22)11-13(10-14)21-20(23)19-17(12-27(2,24)25)16-8-3-4-9-18(16)26-19/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H,21,23)
InChIKeyZADSRDSIKISUIL-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.72
Rot. Bonds4

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 136528732) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide
PubChem CID136528732
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1oc3ccccc3c1CS(C)(=O)=O)C2
InChIInChI=1S/C20H26N2O4S/c1-22-14-6-5-7-15(22)11-13(10-14)21-20(23)19-17(12-27(2,24)25)16-8-3-4-9-18(16)26-19/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H,21,23)
InChIKeyZADSRDSIKISUIL-UHFFFAOYSA-N
XLogP2.72
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide (CID 136528732) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide is CN1C2CCCC1CC(NC(=O)c1oc3ccccc3c1CS(C)(=O)=O)C2.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is ZADSRDSIKISUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-22-14-6-5-7-15(22)11-13(10-14)21-20(23)19-17(12-27(2,24)25)16-8-3-4-9-18(16)26-19/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H,21,23).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 136528732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).