1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide

C14H22N2O2S — CID 79997843

IUPAC1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide
SMILESCC12CC3CC(C)(C1)CC(NS(=O)(=O)CC#N)(C3)C2
InChIInChI=1S/C14H22N2O2S/c1-12-5-11-6-13(2,8-12)10-14(7-11,9-12)16-19(17,18)4-3-15/h11,16H,4-10H2,1-2H3
InChIKeyRHQMZGKSFDXXCI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.18
Rot. Bonds3

About 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide

1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide (PubChem CID 79997843) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide
PubChem CID79997843
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide
SMILESCC12CC3CC(C)(C1)CC(NS(=O)(=O)CC#N)(C3)C2
InChIInChI=1S/C14H22N2O2S/c1-12-5-11-6-13(2,8-12)10-14(7-11,9-12)16-19(17,18)4-3-15/h11,16H,4-10H2,1-2H3
InChIKeyRHQMZGKSFDXXCI-UHFFFAOYSA-N
XLogP2.18
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide?
The IUPAC name of 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide (CID 79997843) is 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide.
What is the SMILES notation for 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide?
The canonical SMILES for 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide is CC12CC3CC(C)(C1)CC(NS(=O)(=O)CC#N)(C3)C2.
What is the InChIKey of 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide?
The InChIKey is RHQMZGKSFDXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-12-5-11-6-13(2,8-12)10-14(7-11,9-12)16-19(17,18)4-3-15/h11,16H,4-10H2,1-2H3.
What are the key properties of 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide?
1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide has a molecular weight of 282.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3,5-dimethyl-1-adamantyl)methanesulfonamide is sourced from PubChem (CID 79997843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).