2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid

C13H25NO5S2 — CID 134285788

IUPAC2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)NCCS(=O)(=O)O)C2
InChIInChI=1S/C13H25NO5S2/c1-10-5-11-7-12(6-10)9-13(2,8-11)21(18,19)14-3-4-20(15,16)17/h10-12,14H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyFEMOXVZRUAZTGD-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.40
Rot. Bonds5

About 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid

2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid (PubChem CID 134285788) has the molecular formula C13H25NO5S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
PubChem CID134285788
Molecular FormulaC13H25NO5S2
Molecular Weight339.48 g/mol
Exact Mass339.12
IUPAC Name2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)NCCS(=O)(=O)O)C2
InChIInChI=1S/C13H25NO5S2/c1-10-5-11-7-12(6-10)9-13(2,8-11)21(18,19)14-3-4-20(15,16)17/h10-12,14H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyFEMOXVZRUAZTGD-UHFFFAOYSA-N
XLogP1.40
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid
CID 134285796
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2,2-difluoroethanesulfonic acid
CID 155471210
4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
CID 146217764
2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid
CID 121297120
1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-methylmethanamine
CID 142169685
N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-oxobutanamide
CID 135280886
[(5S)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]urea
CID 145237634
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
CID 58052678
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
CID 87316940
CID 87316940
methane;2-(methylamino)ethanesulfonic acid
CID 160562467

Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid?
The IUPAC name of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid (CID 134285788) is 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid is CC1CC2CC(C1)CC(C)(S(=O)(=O)NCCS(=O)(=O)O)C2.
What is the InChIKey of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid?
The InChIKey is FEMOXVZRUAZTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S2/c1-10-5-11-7-12(6-10)9-13(2,8-11)21(18,19)14-3-4-20(15,16)17/h10-12,14H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid?
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid has a molecular weight of 339.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid is sourced from PubChem (CID 134285788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).