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

C18H23N3O3S — CID 11943416

IUPACN-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H23N3O3S/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/h1,4-7,14-15,17,19H,8-12H2,2H3,(H,20,22)/t14-,15-,17+/m0/s1
InChIKeyZJICCTYTVITAGI-YQQAZPJKSA-N
MW361.47 g/mol
LogP1.27
Rot. Bonds5

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

N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 11943416) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID11943416
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H23N3O3S/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/h1,4-7,14-15,17,19H,8-12H2,2H3,(H,20,22)/t14-,15-,17+/m0/s1
InChIKeyZJICCTYTVITAGI-YQQAZPJKSA-N
XLogP1.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162888975
N-[4-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162962594
N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 11943430
3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 11943418
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162797048
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037
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
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 73149516
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (CID 11943416) is N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is C#C[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-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is ZJICCTYTVITAGI-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H23N3O3S/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/h1,4-7,14-15,17,19H,8-12H2,2H3,(H,20,22)/t14-,15-,17+/m0/s1.
What are the key properties of N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 361.47 g/mol, XLogP of 1.27, 5 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-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 11943416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).