N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide

C20H25N5O2S — CID 174086105

IUPACN'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide
SMILESCC(N)=N/C(=N\C12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H25N5O2S/c1-13(22)23-19(25-28(26,27)18-4-2-14(12-21)3-5-18)24-20-9-15-6-16(10-20)8-17(7-15)11-20/h2-5,15-17H,6-11H2,1H3,(H3,22,23,24,25)
InChIKeyRXKWZOVKDDKPPI-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.54
Rot. Bonds3

About N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide

N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide (PubChem CID 174086105) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide.

Molecular Properties

Compound NameN'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide
PubChem CID174086105
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide
SMILESCC(N)=N/C(=N\C12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H25N5O2S/c1-13(22)23-19(25-28(26,27)18-4-2-14(12-21)3-5-18)24-20-9-15-6-16(10-20)8-17(7-15)11-20/h2-5,15-17H,6-11H2,1H3,(H3,22,23,24,25)
InChIKeyRXKWZOVKDDKPPI-UHFFFAOYSA-N
XLogP2.54
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide?
The IUPAC name of N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide (CID 174086105) is N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide.
What is the SMILES notation for N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide?
The canonical SMILES for N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide is CC(N)=N/C(=N\C12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide?
The InChIKey is RXKWZOVKDDKPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-13(22)23-19(25-28(26,27)18-4-2-14(12-21)3-5-18)24-20-9-15-6-16(10-20)8-17(7-15)11-20/h2-5,15-17H,6-11H2,1H3,(H3,22,23,24,25).
What are the key properties of N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide?
N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide has a molecular weight of 399.52 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(1-adamantyl)-N-(4-cyanophenyl)sulfonylcarbamimidoyl]ethanimidamide is sourced from PubChem (CID 174086105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).