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

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

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Related Compounds

methanesulfonic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 71728255
[(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
CID 124575208
cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate
CID 71987740
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;sulfuric acid
CID 46912690
3-[(dimethylamino)methyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide
CID 119427274
1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;hydrochloride
CID 6918003
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
N-(4-hydroxycyclohexyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 110877068
2-ethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 66874139
(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine;1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 67274324
2-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-phenylacetamide
CID 65471032

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).