N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide

C20H22N2O2S — CID 11943430

IUPACN-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2S/c1-2-15-14-22-10-9-18(15)11-19(22)13-21-25(23,24)20-8-7-16-5-3-4-6-17(16)12-20/h1,3-8,12,15,18-19,21H,9-11,13-14H2/t15-,18-,19+/m0/s1
InChIKeyLYYAOIOMXZYARV-ZYSHUDEJSA-N
MW354.48 g/mol
LogP2.46
Rot. Bonds4

About N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide

N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide (PubChem CID 11943430) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
PubChem CID11943430
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2S/c1-2-15-14-22-10-9-18(15)11-19(22)13-21-25(23,24)20-8-7-16-5-3-4-6-17(16)12-20/h1,3-8,12,15,18-19,21H,9-11,13-14H2/t15-,18-,19+/m0/s1
InChIKeyLYYAOIOMXZYARV-ZYSHUDEJSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 11943418
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
CID 163009986
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162797048
N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 40779543
N-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450980
N-[(1-prop-2-ynylpiperidin-3-yl)methyl]naphthalene-2-sulfonamide
CID 134146126
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093
4-methyl-N-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 28991241
N-[[4-(aminomethyl)cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 20599120

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide (CID 11943430) is N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide is C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide?
The InChIKey is LYYAOIOMXZYARV-ZYSHUDEJSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-2-15-14-22-10-9-18(15)11-19(22)13-21-25(23,24)20-8-7-16-5-3-4-6-17(16)12-20/h1,3-8,12,15,18-19,21H,9-11,13-14H2/t15-,18-,19+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide?
N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide has a molecular weight of 354.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 11943430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).