1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane

C9H19N3O2S — CID 63296889

IUPAC1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane
SMILESCC(C)N(C)S(=O)(=O)NCCCCC#N
InChIInChI=1S/C9H19N3O2S/c1-9(2)12(3)15(13,14)11-8-6-4-5-7-10/h9,11H,4-6,8H2,1-3H3
InChIKeyBXJHHSBZOKLSDR-UHFFFAOYSA-N
MW233.34 g/mol
LogP0.85
Rot. Bonds7

About 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane

1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane (PubChem CID 63296889) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane.

Molecular Properties

Compound Name1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane
PubChem CID63296889
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane
SMILESCC(C)N(C)S(=O)(=O)NCCCCC#N
InChIInChI=1S/C9H19N3O2S/c1-9(2)12(3)15(13,14)11-8-6-4-5-7-10/h9,11H,4-6,8H2,1-3H3
InChIKeyBXJHHSBZOKLSDR-UHFFFAOYSA-N
XLogP0.85
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane?
The IUPAC name of 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane (CID 63296889) is 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane.
What is the SMILES notation for 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane?
The canonical SMILES for 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane is CC(C)N(C)S(=O)(=O)NCCCCC#N.
What is the InChIKey of 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane?
The InChIKey is BXJHHSBZOKLSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-9(2)12(3)15(13,14)11-8-6-4-5-7-10/h9,11H,4-6,8H2,1-3H3.
What are the key properties of 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane?
1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane has a molecular weight of 233.34 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-[[methyl(propan-2-yl)sulfamoyl]amino]butane is sourced from PubChem (CID 63296889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).