sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate

C20H18NNaO4S — CID 101039252

IUPACsodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
SMILESO=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(CS(=O)(=O)[O-])cc2)[C@@H]2C=C[C@H]1C2.[Na+]
InChIInChI=1S/C20H19NO4S.Na/c22-20(17-3-1-2-10-21-17)19-16-9-8-15(11-16)18(19)14-6-4-13(5-7-14)12-26(23,24)25;/h1-10,15-16,18-19H,11-12H2,(H,23,24,25);/q;+1/p-1/t15-,16+,18+,19+;/m1./s1
InChIKeyACCOJXOLTBUIRI-JNDCXILUSA-M
MW391.42 g/mol
LogP-0.08
Rot. Bonds5

About sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate

sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate (PubChem CID 101039252) has the molecular formula C20H18NNaO4S and a molecular weight of 391.42 g/mol. Its IUPAC name is sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate.

Molecular Properties

Compound Namesodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
PubChem CID101039252
Molecular FormulaC20H18NNaO4S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Namesodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
SMILESO=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(CS(=O)(=O)[O-])cc2)[C@@H]2C=C[C@H]1C2.[Na+]
InChIInChI=1S/C20H19NO4S.Na/c22-20(17-3-1-2-10-21-17)19-16-9-8-15(11-16)18(19)14-6-4-13(5-7-14)12-26(23,24)25;/h1-10,15-16,18-19H,11-12H2,(H,23,24,25);/q;+1/p-1/t15-,16+,18+,19+;/m1./s1
InChIKeyACCOJXOLTBUIRI-JNDCXILUSA-M
XLogP-0.08
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [4-[(1R,2R,3R,4S)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
CID 101039255
[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003805
[(1R,2R,3R,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003806
[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003803
[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 101039251
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
[(1R,2S)-2-phenylcyclopropyl]-pyridin-2-ylmethanone
CID 1471621
(3-aminocyclobutyl)-pyridin-2-ylmethanone
CID 116917775
dipyridin-2-yl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291878
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone
CID 102381329

Frequently Asked Questions

What is the IUPAC name of sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate?
The IUPAC name of sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate (CID 101039252) is sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate.
What is the SMILES notation for sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate?
The canonical SMILES for sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate is O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(CS(=O)(=O)[O-])cc2)[C@@H]2C=C[C@H]1C2.[Na+].
What is the InChIKey of sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate?
The InChIKey is ACCOJXOLTBUIRI-JNDCXILUSA-M. The full InChI is InChI=1S/C20H19NO4S.Na/c22-20(17-3-1-2-10-21-17)19-16-9-8-15(11-16)18(19)14-6-4-13(5-7-14)12-26(23,24)25;/h1-10,15-16,18-19H,11-12H2,(H,23,24,25);/q;+1/p-1/t15-,16+,18+,19+;/m1./s1.
What are the key properties of sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate?
sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate has a molecular weight of 391.42 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate is sourced from PubChem (CID 101039252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).