N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine

C12H29N3O2S — CID 55000970

IUPACN'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine
SMILESCCCCCN(C(C)C)S(=O)(=O)N(C)CCCN
InChIInChI=1S/C12H29N3O2S/c1-5-6-7-11-15(12(2)3)18(16,17)14(4)10-8-9-13/h12H,5-11,13H2,1-4H3
InChIKeyBZAHATCWCJKCJZ-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.41
Rot. Bonds10

About N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine

N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine (PubChem CID 55000970) has the molecular formula C12H29N3O2S and a molecular weight of 279.45 g/mol. Its IUPAC name is N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine
PubChem CID55000970
Molecular FormulaC12H29N3O2S
Molecular Weight279.45 g/mol
Exact Mass279.20
IUPAC NameN'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine
SMILESCCCCCN(C(C)C)S(=O)(=O)N(C)CCCN
InChIInChI=1S/C12H29N3O2S/c1-5-6-7-11-15(12(2)3)18(16,17)14(4)10-8-9-13/h12H,5-11,13H2,1-4H3
InChIKeyBZAHATCWCJKCJZ-UHFFFAOYSA-N
XLogP1.41
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.41
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 N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine (CID 55000970) is N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine is CCCCCN(C(C)C)S(=O)(=O)N(C)CCCN.
What is the InChIKey of N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine?
The InChIKey is BZAHATCWCJKCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O2S/c1-5-6-7-11-15(12(2)3)18(16,17)14(4)10-8-9-13/h12H,5-11,13H2,1-4H3.
What are the key properties of N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine?
N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine has a molecular weight of 279.45 g/mol, XLogP of 1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[pentyl(propan-2-yl)sulfamoyl]propane-1,3-diamine is sourced from PubChem (CID 55000970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).