N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide

C13H22ClNO2S — CID 55244293

IUPACN-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22ClNO2S/c14-9-18(16,17)15-2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,15H,1-9H2
InChIKeyVZBQMICTLAXNOK-UHFFFAOYSA-N
MW291.84 g/mol
LogP2.71
Rot. Bonds5

About N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide

N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide (PubChem CID 55244293) has the molecular formula C13H22ClNO2S and a molecular weight of 291.84 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide
PubChem CID55244293
Molecular FormulaC13H22ClNO2S
Molecular Weight291.84 g/mol
Exact Mass291.11
IUPAC NameN-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22ClNO2S/c14-9-18(16,17)15-2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,15H,1-9H2
InChIKeyVZBQMICTLAXNOK-UHFFFAOYSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide
CID 116814870
N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 608453
1-(1-adamantyl)-N-(1-adamantylmethylsulfamoylsulfamoyl)methanamine
CID 10217321
2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
N'-[2-(1-adamantyl)ethyl]-N-methylethane-1,2-diamine
CID 69239125
1-chloro-N-(4-hydroxybutyl)methanesulfonamide
CID 106844119
N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79586166
N-(1-adamantylmethyl)-4-chlorobenzenesulfonamide
CID 19575240
N-[2-(1-adamantyl)ethyl]-2-(methylamino)acetamide
CID 119679471
N-(1-adamantylmethyl)benzenesulfonamide
CID 22206704
N-[2-(1-adamantyl)ethyl]-4-ethoxynaphthalene-1-sulfonamide
CID 3605939
N-(1-adamantylmethyl)-2-bromobenzenesulfonamide
CID 3687690

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide (CID 55244293) is N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide is O=S(=O)(CCl)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide?
The InChIKey is VZBQMICTLAXNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO2S/c14-9-18(16,17)15-2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,15H,1-9H2.
What are the key properties of N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide?
N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide has a molecular weight of 291.84 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide is sourced from PubChem (CID 55244293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).