2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide

C21H30N2O3S — CID 19418972

IUPAC2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(S(C)=O)cc3c1OC(C)(C)C3)C2
InChIInChI=1S/C21H30N2O3S/c1-21(2)12-13-8-17(27(4)25)11-18(19(13)26-21)20(24)22-14-9-15-6-5-7-16(10-14)23(15)3/h8,11,14-16H,5-7,9-10,12H2,1-4H3,(H,22,24)
InChIKeyLDTYFZRIWRIRMR-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.88
Rot. Bonds3

About 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide

2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide (PubChem CID 19418972) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide
PubChem CID19418972
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(S(C)=O)cc3c1OC(C)(C)C3)C2
InChIInChI=1S/C21H30N2O3S/c1-21(2)12-13-8-17(27(4)25)11-18(19(13)26-21)20(24)22-14-9-15-6-5-7-16(10-14)23(15)3/h8,11,14-16H,5-7,9-10,12H2,1-4H3,(H,22,24)
InChIKeyLDTYFZRIWRIRMR-UHFFFAOYSA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide (CID 19418972) is 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide is CN1C2CCCC1CC(NC(=O)c1cc(S(C)=O)cc3c1OC(C)(C)C3)C2.
What is the InChIKey of 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide?
The InChIKey is LDTYFZRIWRIRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-21(2)12-13-8-17(27(4)25)11-18(19(13)26-21)20(24)22-14-9-15-6-5-7-16(10-14)23(15)3/h8,11,14-16H,5-7,9-10,12H2,1-4H3,(H,22,24).
What are the key properties of 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide?
2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-methylsulfinyl-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 19418972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).