5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide

C17H28N4O4S — CID 133130314

IUPAC5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)o1
InChIInChI=1S/C17H28N4O4S/c1-18(2)17(22)16-8-7-15(25-16)12-20-9-13-5-6-14(20)11-21(10-13)26(23,24)19(3)4/h7-8,13-14H,5-6,9-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyZRTXHSMXJSHPDC-KBPBESRZSA-N
MW384.50 g/mol
LogP0.68
Rot. Bonds5

About 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide

5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide (PubChem CID 133130314) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide
PubChem CID133130314
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)o1
InChIInChI=1S/C17H28N4O4S/c1-18(2)17(22)16-8-7-15(25-16)12-20-9-13-5-6-14(20)11-21(10-13)26(23,24)19(3)4/h7-8,13-14H,5-6,9-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyZRTXHSMXJSHPDC-KBPBESRZSA-N
XLogP0.68
TPSA77.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
The IUPAC name of 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide (CID 133130314) is 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide.
What is the SMILES notation for 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
The canonical SMILES for 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide is CN(C)C(=O)c1ccc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)o1.
What is the InChIKey of 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
The InChIKey is ZRTXHSMXJSHPDC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-18(2)17(22)16-8-7-15(25-16)12-20-9-13-5-6-14(20)11-21(10-13)26(23,24)19(3)4/h7-8,13-14H,5-6,9-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide?
5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide is sourced from PubChem (CID 133130314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).