2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid

C16H27NO5S — CID 134285796

IUPAC2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid
SMILESCC(=O)N(CCS(=O)(=O)O)C(=O)C1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C16H27NO5S/c1-11-6-13-8-14(7-11)10-16(3,9-13)15(19)17(12(2)18)4-5-23(20,21)22/h11,13-14H,4-10H2,1-3H3,(H,20,21,22)
InChIKeyWOQGCDKHPAAEHK-UHFFFAOYSA-N
MW345.46 g/mol
LogP2.10
Rot. Bonds4

About 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid

2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid (PubChem CID 134285796) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid
PubChem CID134285796
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Name2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid
SMILESCC(=O)N(CCS(=O)(=O)O)C(=O)C1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C16H27NO5S/c1-11-6-13-8-14(7-11)10-16(3,9-13)15(19)17(12(2)18)4-5-23(20,21)22/h11,13-14H,4-10H2,1-3H3,(H,20,21,22)
InChIKeyWOQGCDKHPAAEHK-UHFFFAOYSA-N
XLogP2.10
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
CID 134285788
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
CID 155471210
2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid
CID 54044912
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid
CID 134285786
N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-oxobutanamide
CID 135280886
3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
CID 121297116
N-(1-adamantyl)-N-fluoroacetamide
CID 154140531
[(5S)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]urea
CID 145237634
2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid
CID 121297120
[1,1-difluoro-2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl] 3,7-dimethylbicyclo[3.3.1]nonane-3-carboxylate
CID 129106203

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid (CID 134285796) is 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid is CC(=O)N(CCS(=O)(=O)O)C(=O)C1(C)CC2CC(C)CC(C2)C1.
What is the InChIKey of 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid?
The InChIKey is WOQGCDKHPAAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5S/c1-11-6-13-8-14(7-11)10-16(3,9-13)15(19)17(12(2)18)4-5-23(20,21)22/h11,13-14H,4-10H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid?
2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid has a molecular weight of 345.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid is sourced from PubChem (CID 134285796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).