N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide

C16H25N3O2S — CID 4775620

IUPACN-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)c(C)n1
InChIInChI=1S/C16H25N3O2S/c1-3-19-9-15(10(2)17-19)22(20,21)18-16-13-5-11-4-12(7-13)8-14(16)6-11/h9,11-14,16,18H,3-8H2,1-2H3
InChIKeyNNHBAUYXMFLVPV-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.31
Rot. Bonds4

About N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide

N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide (PubChem CID 4775620) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
PubChem CID4775620
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC NameN-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)c(C)n1
InChIInChI=1S/C16H25N3O2S/c1-3-19-9-15(10(2)17-19)22(20,21)18-16-13-5-11-4-12(7-13)8-14(16)6-11/h9,11-14,16,18H,3-8H2,1-2H3
InChIKeyNNHBAUYXMFLVPV-UHFFFAOYSA-N
XLogP2.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide?
The IUPAC name of N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide (CID 4775620) is N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)c(C)n1.
What is the InChIKey of N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide?
The InChIKey is NNHBAUYXMFLVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-19-9-15(10(2)17-19)22(20,21)18-16-13-5-11-4-12(7-13)8-14(16)6-11/h9,11-14,16,18H,3-8H2,1-2H3.
What are the key properties of N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide?
N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide has a molecular weight of 323.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 4775620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).