N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

C18H27N3O3S — CID 162888975

IUPACN-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H27N3O3S/c1-3-14-12-21-9-8-15(14)10-17(21)11-19-25(23,24)18-6-4-16(5-7-18)20-13(2)22/h4-7,14-15,17,19H,3,8-12H2,1-2H3,(H,20,22)/t14-,15+,17-/m1/s1
InChIKeyDHKTYUHDGYDOMF-HLLBOEOZSA-N
MW365.50 g/mol
LogP2.04
Rot. Bonds6

About N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 162888975) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID162888975
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H27N3O3S/c1-3-14-12-21-9-8-15(14)10-17(21)11-19-25(23,24)18-6-4-16(5-7-18)20-13(2)22/h4-7,14-15,17,19H,3,8-12H2,1-2H3,(H,20,22)/t14-,15+,17-/m1/s1
InChIKeyDHKTYUHDGYDOMF-HLLBOEOZSA-N
XLogP2.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
N-[4-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162962594
4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450970
N-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfamoyl]phenyl]acetamide
CID 7309353
N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162796757
N-[4-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40777240
N-[4-[[(2R,4R,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 163005716
N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 21175363
N-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450980
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093
N-[4-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40776839
4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 163132472

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (CID 162888975) is N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is DHKTYUHDGYDOMF-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-3-14-12-21-9-8-15(14)10-17(21)11-19-25(23,24)18-6-4-16(5-7-18)20-13(2)22/h4-7,14-15,17,19H,3,8-12H2,1-2H3,(H,20,22)/t14-,15+,17-/m1/s1.
What are the key properties of N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 365.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 162888975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).