N-(1-adamantyl)-1H-pyrazole-4-sulfonamide

C13H19N3O2S — CID 47265980

IUPACN-(1-adamantyl)-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cn[nH]c1
InChIInChI=1S/C13H19N3O2S/c17-19(18,12-7-14-15-8-12)16-13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11,16H,1-6H2,(H,14,15)
InChIKeyXUMBYQQNJBUPLM-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.66
Rot. Bonds3

About N-(1-adamantyl)-1H-pyrazole-4-sulfonamide

N-(1-adamantyl)-1H-pyrazole-4-sulfonamide (PubChem CID 47265980) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(1-adamantyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1H-pyrazole-4-sulfonamide
PubChem CID47265980
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-(1-adamantyl)-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cn[nH]c1
InChIInChI=1S/C13H19N3O2S/c17-19(18,12-7-14-15-8-12)16-13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11,16H,1-6H2,(H,14,15)
InChIKeyXUMBYQQNJBUPLM-UHFFFAOYSA-N
XLogP1.66
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(1-adamantyl)-1H-pyrazole-4-sulfonamide (CID 47265980) is N-(1-adamantyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-adamantyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(1-adamantyl)-1H-pyrazole-4-sulfonamide is O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cn[nH]c1.
What is the InChIKey of N-(1-adamantyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is XUMBYQQNJBUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-19(18,12-7-14-15-8-12)16-13-4-9-1-10(5-13)3-11(2-9)6-13/h7-11,16H,1-6H2,(H,14,15).
What are the key properties of N-(1-adamantyl)-1H-pyrazole-4-sulfonamide?
N-(1-adamantyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 47265980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).