3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide

C12H21N5O2S — CID 114813470

IUPAC3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cccnc1)S(=O)(=O)NCCC
InChIInChI=1S/C12H21N5O2S/c1-2-6-16-20(18,19)17(8-5-12(13)14)10-11-4-3-7-15-9-11/h3-4,7,9,16H,2,5-6,8,10H2,1H3,(H3,13,14)
InChIKeyVENZUSHDDVAFMZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.45
Rot. Bonds9

About 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide

3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide (PubChem CID 114813470) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide
PubChem CID114813470
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1cccnc1)S(=O)(=O)NCCC
InChIInChI=1S/C12H21N5O2S/c1-2-6-16-20(18,19)17(8-5-12(13)14)10-11-4-3-7-15-9-11/h3-4,7,9,16H,2,5-6,8,10H2,1H3,(H3,13,14)
InChIKeyVENZUSHDDVAFMZ-UHFFFAOYSA-N
XLogP0.45
TPSA112.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide?
The IUPAC name of 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide (CID 114813470) is 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide.
What is the SMILES notation for 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide?
The canonical SMILES for 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide is [H]/N=C(\N)CCN(Cc1cccnc1)S(=O)(=O)NCCC.
What is the InChIKey of 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide?
The InChIKey is VENZUSHDDVAFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-2-6-16-20(18,19)17(8-5-12(13)14)10-11-4-3-7-15-9-11/h3-4,7,9,16H,2,5-6,8,10H2,1H3,(H3,13,14).
What are the key properties of 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide?
3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide has a molecular weight of 299.40 g/mol, XLogP of 0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide is sourced from PubChem (CID 114813470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).