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

C14H27NO7S3 — CID 134285809

IUPAC2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)N(CCS(=O)(=O)O)S(C)(=O)=O)C2
InChIInChI=1S/C14H27NO7S3/c1-11-6-12-8-13(7-11)10-14(2,9-12)25(21,22)15(23(3,16)17)4-5-24(18,19)20/h11-13H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyQJWPULWVEPPWPX-UHFFFAOYSA-N
MW417.57 g/mol
LogP1.07
Rot. Bonds6

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

2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid (PubChem CID 134285809) has the molecular formula C14H27NO7S3 and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid
PubChem CID134285809
Molecular FormulaC14H27NO7S3
Molecular Weight417.57 g/mol
Exact Mass417.09
IUPAC Name2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)N(CCS(=O)(=O)O)S(C)(=O)=O)C2
InChIInChI=1S/C14H27NO7S3/c1-11-6-12-8-13(7-11)10-14(2,9-12)25(21,22)15(23(3,16)17)4-5-24(18,19)20/h11-13H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyQJWPULWVEPPWPX-UHFFFAOYSA-N
XLogP1.07
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid?
The IUPAC name of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid (CID 134285809) is 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid is CC1CC2CC(C1)CC(C)(S(=O)(=O)N(CCS(=O)(=O)O)S(C)(=O)=O)C2.
What is the InChIKey of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid?
The InChIKey is QJWPULWVEPPWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO7S3/c1-11-6-12-8-13(7-11)10-14(2,9-12)25(21,22)15(23(3,16)17)4-5-24(18,19)20/h11-13H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid?
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid has a molecular weight of 417.57 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylsulfonylamino]ethanesulfonic acid is sourced from PubChem (CID 134285809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).