2-cyano-N-(cyanomethyl)hexane-2-sulfonamide

C9H15N3O2S — CID 152701936

IUPAC2-cyano-N-(cyanomethyl)hexane-2-sulfonamide
SMILESCCCCC(C)(C#N)S(=O)(=O)NCC#N
InChIInChI=1S/C9H15N3O2S/c1-3-4-5-9(2,8-11)15(13,14)12-7-6-10/h12H,3-5,7H2,1-2H3
InChIKeyZRTMBPREOSEIQM-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.90
Rot. Bonds6

About 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide

2-cyano-N-(cyanomethyl)hexane-2-sulfonamide (PubChem CID 152701936) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide.

Molecular Properties

Compound Name2-cyano-N-(cyanomethyl)hexane-2-sulfonamide
PubChem CID152701936
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-cyano-N-(cyanomethyl)hexane-2-sulfonamide
SMILESCCCCC(C)(C#N)S(=O)(=O)NCC#N
InChIInChI=1S/C9H15N3O2S/c1-3-4-5-9(2,8-11)15(13,14)12-7-6-10/h12H,3-5,7H2,1-2H3
InChIKeyZRTMBPREOSEIQM-UHFFFAOYSA-N
XLogP0.90
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide?
The IUPAC name of 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide (CID 152701936) is 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide.
What is the SMILES notation for 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide?
The canonical SMILES for 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide is CCCCC(C)(C#N)S(=O)(=O)NCC#N.
What is the InChIKey of 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide?
The InChIKey is ZRTMBPREOSEIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-4-5-9(2,8-11)15(13,14)12-7-6-10/h12H,3-5,7H2,1-2H3.
What are the key properties of 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide?
2-cyano-N-(cyanomethyl)hexane-2-sulfonamide has a molecular weight of 229.30 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(cyanomethyl)hexane-2-sulfonamide is sourced from PubChem (CID 152701936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).