6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid

C16H27NO5S — CID 3944427

IUPAC6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCCCCCC(=O)O)C(=O)C2
InChIInChI=1S/C16H27NO5S/c1-15(2)12-7-8-16(15,13(18)10-12)11-23(21,22)17-9-5-3-4-6-14(19)20/h12,17H,3-11H2,1-2H3,(H,19,20)
InChIKeyRMGLEMNTOUMUJU-UHFFFAOYSA-N
MW345.46 g/mol
LogP1.95
Rot. Bonds9

About 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid

6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid (PubChem CID 3944427) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid
PubChem CID3944427
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Name6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCCCCCC(=O)O)C(=O)C2
InChIInChI=1S/C16H27NO5S/c1-15(2)12-7-8-16(15,13(18)10-12)11-23(21,22)17-9-5-3-4-6-14(19)20/h12,17H,3-11H2,1-2H3,(H,19,20)
InChIKeyRMGLEMNTOUMUJU-UHFFFAOYSA-N
XLogP1.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
The IUPAC name of 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid (CID 3944427) is 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid is CC1(C)C2CCC1(CS(=O)(=O)NCCCCCC(=O)O)C(=O)C2.
What is the InChIKey of 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
The InChIKey is RMGLEMNTOUMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5S/c1-15(2)12-7-8-16(15,13(18)10-12)11-23(21,22)17-9-5-3-4-6-14(19)20/h12,17H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid has a molecular weight of 345.46 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid is sourced from PubChem (CID 3944427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).