3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid

C15H29NO5S2 — CID 134285792

IUPAC3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)N(C)CCCS(=O)(=O)O)C2
InChIInChI=1S/C15H29NO5S2/c1-12-7-13-9-14(8-12)11-15(2,10-13)23(20,21)16(3)5-4-6-22(17,18)19/h12-14H,4-11H2,1-3H3,(H,17,18,19)
InChIKeyIDOHTFCPLBGJID-UHFFFAOYSA-N
MW367.53 g/mol
LogP2.13
Rot. Bonds6

About 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid

3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid (PubChem CID 134285792) has the molecular formula C15H29NO5S2 and a molecular weight of 367.53 g/mol. Its IUPAC name is 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid
PubChem CID134285792
Molecular FormulaC15H29NO5S2
Molecular Weight367.53 g/mol
Exact Mass367.15
IUPAC Name3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid
SMILESCC1CC2CC(C1)CC(C)(S(=O)(=O)N(C)CCCS(=O)(=O)O)C2
InChIInChI=1S/C15H29NO5S2/c1-12-7-13-9-14(8-12)11-15(2,10-13)23(20,21)16(3)5-4-6-22(17,18)19/h12-14H,4-11H2,1-3H3,(H,17,18,19)
InChIKeyIDOHTFCPLBGJID-UHFFFAOYSA-N
XLogP2.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic 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 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid (CID 134285792) is 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid is CC1CC2CC(C1)CC(C)(S(=O)(=O)N(C)CCCS(=O)(=O)O)C2.
What is the InChIKey of 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid?
The InChIKey is IDOHTFCPLBGJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5S2/c1-12-7-13-9-14(8-12)11-15(2,10-13)23(20,21)16(3)5-4-6-22(17,18)19/h12-14H,4-11H2,1-3H3,(H,17,18,19).
What are the key properties of 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid?
3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid has a molecular weight of 367.53 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonyl-methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 134285792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).