1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane

C9H19N3O3S — CID 134043652

IUPAC1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane
SMILESCCOCCCNS(=O)(=O)N(C)CCC#N
InChIInChI=1S/C9H19N3O3S/c1-3-15-9-5-7-11-16(13,14)12(2)8-4-6-10/h11H,3-5,7-9H2,1-2H3
InChIKeySYFLRQATRFDBST-UHFFFAOYSA-N
MW249.34 g/mol
LogP0.09
Rot. Bonds9

About 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane

1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane (PubChem CID 134043652) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane.

Molecular Properties

Compound Name1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane
PubChem CID134043652
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane
SMILESCCOCCCNS(=O)(=O)N(C)CCC#N
InChIInChI=1S/C9H19N3O3S/c1-3-15-9-5-7-11-16(13,14)12(2)8-4-6-10/h11H,3-5,7-9H2,1-2H3
InChIKeySYFLRQATRFDBST-UHFFFAOYSA-N
XLogP0.09
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane?
The IUPAC name of 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane (CID 134043652) is 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane.
What is the SMILES notation for 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane?
The canonical SMILES for 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane is CCOCCCNS(=O)(=O)N(C)CCC#N.
What is the InChIKey of 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane?
The InChIKey is SYFLRQATRFDBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-3-15-9-5-7-11-16(13,14)12(2)8-4-6-10/h11H,3-5,7-9H2,1-2H3.
What are the key properties of 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane?
1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane has a molecular weight of 249.34 g/mol, XLogP of 0.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyanoethyl(methyl)sulfamoyl]amino]-3-ethoxypropane is sourced from PubChem (CID 134043652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).