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

C7H11N3O2S — CID 150588059

IUPAC2-cyano-N-(cyanomethyl)butane-2-sulfonamide
SMILESCCC(C)(C#N)S(=O)(=O)NCC#N
InChIInChI=1S/C7H11N3O2S/c1-3-7(2,6-9)13(11,12)10-5-4-8/h10H,3,5H2,1-2H3
InChIKeyIPGRDXHPVOVQHO-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.12
Rot. Bonds4

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

2-cyano-N-(cyanomethyl)butane-2-sulfonamide (PubChem CID 150588059) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)butane-2-sulfonamide.

Molecular Properties

Compound Name2-cyano-N-(cyanomethyl)butane-2-sulfonamide
PubChem CID150588059
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2-cyano-N-(cyanomethyl)butane-2-sulfonamide
SMILESCCC(C)(C#N)S(=O)(=O)NCC#N
InChIInChI=1S/C7H11N3O2S/c1-3-7(2,6-9)13(11,12)10-5-4-8/h10H,3,5H2,1-2H3
InChIKeyIPGRDXHPVOVQHO-UHFFFAOYSA-N
XLogP0.12
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.12
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)butane-2-sulfonamide?
The IUPAC name of 2-cyano-N-(cyanomethyl)butane-2-sulfonamide (CID 150588059) is 2-cyano-N-(cyanomethyl)butane-2-sulfonamide.
What is the SMILES notation for 2-cyano-N-(cyanomethyl)butane-2-sulfonamide?
The canonical SMILES for 2-cyano-N-(cyanomethyl)butane-2-sulfonamide is CCC(C)(C#N)S(=O)(=O)NCC#N.
What is the InChIKey of 2-cyano-N-(cyanomethyl)butane-2-sulfonamide?
The InChIKey is IPGRDXHPVOVQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-3-7(2,6-9)13(11,12)10-5-4-8/h10H,3,5H2,1-2H3.
What are the key properties of 2-cyano-N-(cyanomethyl)butane-2-sulfonamide?
2-cyano-N-(cyanomethyl)butane-2-sulfonamide has a molecular weight of 201.25 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(cyanomethyl)butane-2-sulfonamide is sourced from PubChem (CID 150588059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).