1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide

C13H22BrNO3S — CID 90624203

IUPAC1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide
SMILESCOC1(CNS(=O)(=O)CBr)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22BrNO3S/c1-18-13(7-15-19(16,17)8-14)11-3-9-2-10(5-11)6-12(13)4-9/h9-12,15H,2-8H2,1H3
InChIKeyJPZWXOIYYMEKJV-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.10
Rot. Bonds5

About 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide

1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide (PubChem CID 90624203) has the molecular formula C13H22BrNO3S and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide
PubChem CID90624203
Molecular FormulaC13H22BrNO3S
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC Name1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide
SMILESCOC1(CNS(=O)(=O)CBr)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22BrNO3S/c1-18-13(7-15-19(16,17)8-14)11-3-9-2-10(5-11)6-12(13)4-9/h9-12,15H,2-8H2,1H3
InChIKeyJPZWXOIYYMEKJV-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide (CID 90624203) is 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide is COC1(CNS(=O)(=O)CBr)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide?
The InChIKey is JPZWXOIYYMEKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3S/c1-18-13(7-15-19(16,17)8-14)11-3-9-2-10(5-11)6-12(13)4-9/h9-12,15H,2-8H2,1H3.
What are the key properties of 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide?
1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide has a molecular weight of 352.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(2-methoxy-2-adamantyl)methyl]methanesulfonamide is sourced from PubChem (CID 90624203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).