3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride

C15H29ClN2O3S — CID 135389995

IUPAC3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCNS(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C.[Cl-]
InChIInChI=1S/C15H28N2O3S.ClH/c1-14(2)12-6-7-15(14,13(18)10-12)11-21(19,20)16-8-5-9-17(3)4;/h12,16H,5-11H2,1-4H3;1H/t12-,15+;/m0./s1
InChIKeyMEYDAGJNMOMFPC-SBKWZQTDSA-N
MW352.93 g/mol
LogP-3.16
Rot. Bonds7

About 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride

3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride (PubChem CID 135389995) has the molecular formula C15H29ClN2O3S and a molecular weight of 352.93 g/mol. Its IUPAC name is 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
PubChem CID135389995
Molecular FormulaC15H29ClN2O3S
Molecular Weight352.93 g/mol
Exact Mass352.16
IUPAC Name3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
SMILESC[NH+](C)CCCNS(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C.[Cl-]
InChIInChI=1S/C15H28N2O3S.ClH/c1-14(2)12-6-7-15(14,13(18)10-12)11-21(19,20)16-8-5-9-17(3)4;/h12,16H,5-11H2,1-4H3;1H/t12-,15+;/m0./s1
InChIKeyMEYDAGJNMOMFPC-SBKWZQTDSA-N
XLogP-3.16
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.93
LogP ≤ 5-3.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride with MolForge

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Related Compounds

N-(3-butoxypropyl)-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422571
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)ethyl]methanesulfonamide
CID 23314693
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 51088742
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 124631888
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S,4S)-4-hydroxy-2-methylpentyl]methanesulfonamide
CID 100845712
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
N-cyclopentyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 4650688
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(thiolan-3-ylmethyl)methanesulfonamide
CID 170691522
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]methanesulfonamide
CID 100845722
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 124588115

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride?
The IUPAC name of 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride (CID 135389995) is 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride.
What is the SMILES notation for 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride?
The canonical SMILES for 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride is C[NH+](C)CCCNS(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C.[Cl-].
What is the InChIKey of 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride?
The InChIKey is MEYDAGJNMOMFPC-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H28N2O3S.ClH/c1-14(2)12-6-7-15(14,13(18)10-12)11-21(19,20)16-8-5-9-17(3)4;/h12,16H,5-11H2,1-4H3;1H/t12-,15+;/m0./s1.
What are the key properties of 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride?
3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride has a molecular weight of 352.93 g/mol, XLogP of -3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride is sourced from PubChem (CID 135389995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).