1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane

C9H21F2N3O3S — CID 106091859

IUPAC1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane
SMILESCNCCCN(C)S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C9H21F2N3O3S/c1-12-4-3-6-14(2)18(15,16)13-5-7-17-8-9(10)11/h9,12-13H,3-8H2,1-2H3
InChIKeyNFNQSKRSJZPEDJ-UHFFFAOYSA-N
MW289.35 g/mol
LogP-0.36
Rot. Bonds11

About 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane

1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane (PubChem CID 106091859) has the molecular formula C9H21F2N3O3S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane
PubChem CID106091859
Molecular FormulaC9H21F2N3O3S
Molecular Weight289.35 g/mol
Exact Mass289.13
IUPAC Name1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane
SMILESCNCCCN(C)S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C9H21F2N3O3S/c1-12-4-3-6-14(2)18(15,16)13-5-7-17-8-9(10)11/h9,12-13H,3-8H2,1-2H3
InChIKeyNFNQSKRSJZPEDJ-UHFFFAOYSA-N
XLogP-0.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
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-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane (CID 106091859) is 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane is CNCCCN(C)S(=O)(=O)NCCOCC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane?
The InChIKey is NFNQSKRSJZPEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21F2N3O3S/c1-12-4-3-6-14(2)18(15,16)13-5-7-17-8-9(10)11/h9,12-13H,3-8H2,1-2H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane?
1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane has a molecular weight of 289.35 g/mol, XLogP of -0.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(methylamino)propane is sourced from PubChem (CID 106091859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).