calcium bis(N-(3-methylcyclopentyl)sulfamate)

C12H24CaN2O6S2 — CID 162097644

IUPACcalcium bis(N-(3-methylcyclopentyl)sulfamate)
SMILESCC1CCC(NS(=O)(=O)[O-])C1.CC1CCC(NS(=O)(=O)[O-])C1.[Ca+2]
InChIInChI=1S/2C6H13NO3S.Ca/c2*1-5-2-3-6(4-5)7-11(8,9)10;/h2*5-7H,2-4H2,1H3,(H,8,9,10);/q;;+2/p-2
InChIKeyZELRALCETAZMBY-UHFFFAOYSA-L
MW396.54 g/mol
LogP0.07
Rot. Bonds4

About calcium bis(N-(3-methylcyclopentyl)sulfamate)

calcium bis(N-(3-methylcyclopentyl)sulfamate) (PubChem CID 162097644) has the molecular formula C12H24CaN2O6S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is calcium bis(N-(3-methylcyclopentyl)sulfamate).

Molecular Properties

Compound Namecalcium bis(N-(3-methylcyclopentyl)sulfamate)
PubChem CID162097644
Molecular FormulaC12H24CaN2O6S2
Molecular Weight396.54 g/mol
Exact Mass396.07
IUPAC Namecalcium bis(N-(3-methylcyclopentyl)sulfamate)
SMILESCC1CCC(NS(=O)(=O)[O-])C1.CC1CCC(NS(=O)(=O)[O-])C1.[Ca+2]
InChIInChI=1S/2C6H13NO3S.Ca/c2*1-5-2-3-6(4-5)7-11(8,9)10;/h2*5-7H,2-4H2,1H3,(H,8,9,10);/q;;+2/p-2
InChIKeyZELRALCETAZMBY-UHFFFAOYSA-L
XLogP0.07
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium bis(N-(3-methylcyclopentyl)sulfamate) with MolForge

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

Launch Full Analysis

Related Compounds

(3-methylcyclopentyl)sulfamic acid
CID 19748602
disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate
CID 101095767
N-(3-methylcyclopentyl)piperazine-1-sulfonamide
CID 114541483
2,2-dimethyl-N-(3-methylcyclopentyl)propane-1-sulfonamide
CID 114545288
4-bromo-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545225
calcium N-cyclohexylsulfamate
CID 23616622
calcium bis(N-cyclohexylsulfamate)
CID 8752
calcium;N-cyclohexylsulfamate;dihydrate
CID 23618481
N-(3-methylcyclopentyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 114549400
2,6-difluoro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545218
N-cyclopropyl-4-[(3-methylcyclopentyl)amino]benzenesulfonamide
CID 114547826
magnesium bis(N-cyclohexylsulfamate)
CID 76970195

Frequently Asked Questions

What is the IUPAC name of calcium bis(N-(3-methylcyclopentyl)sulfamate)?
The IUPAC name of calcium bis(N-(3-methylcyclopentyl)sulfamate) (CID 162097644) is calcium bis(N-(3-methylcyclopentyl)sulfamate).
What is the SMILES notation for calcium bis(N-(3-methylcyclopentyl)sulfamate)?
The canonical SMILES for calcium bis(N-(3-methylcyclopentyl)sulfamate) is CC1CCC(NS(=O)(=O)[O-])C1.CC1CCC(NS(=O)(=O)[O-])C1.[Ca+2].
What is the InChIKey of calcium bis(N-(3-methylcyclopentyl)sulfamate)?
The InChIKey is ZELRALCETAZMBY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H13NO3S.Ca/c2*1-5-2-3-6(4-5)7-11(8,9)10;/h2*5-7H,2-4H2,1H3,(H,8,9,10);/q;;+2/p-2.
What are the key properties of calcium bis(N-(3-methylcyclopentyl)sulfamate)?
calcium bis(N-(3-methylcyclopentyl)sulfamate) has a molecular weight of 396.54 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(N-(3-methylcyclopentyl)sulfamate) is sourced from PubChem (CID 162097644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).