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

C11H25F2N3O3S — CID 106091860

IUPAC1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane
SMILESCC(C)NCCCN(C)S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H25F2N3O3S/c1-10(2)14-5-4-7-16(3)20(17,18)15-6-8-19-9-11(12)13/h10-11,14-15H,4-9H2,1-3H3
InChIKeyMSSOAPZVEYYPDL-UHFFFAOYSA-N
MW317.40 g/mol
LogP0.42
Rot. Bonds12

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

1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane (PubChem CID 106091860) has the molecular formula C11H25F2N3O3S and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane
PubChem CID106091860
Molecular FormulaC11H25F2N3O3S
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane
SMILESCC(C)NCCCN(C)S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H25F2N3O3S/c1-10(2)14-5-4-7-16(3)20(17,18)15-6-8-19-9-11(12)13/h10-11,14-15H,4-9H2,1-3H3
InChIKeyMSSOAPZVEYYPDL-UHFFFAOYSA-N
XLogP0.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 50.42
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-(propan-2-ylamino)propane?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane (CID 106091860) is 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane is CC(C)NCCCN(C)S(=O)(=O)NCCOCC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane?
The InChIKey is MSSOAPZVEYYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25F2N3O3S/c1-10(2)14-5-4-7-16(3)20(17,18)15-6-8-19-9-11(12)13/h10-11,14-15H,4-9H2,1-3H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane?
1-[2-(2,2-difluoroethoxy)ethylsulfamoyl-methylamino]-3-(propan-2-ylamino)propane has a molecular weight of 317.40 g/mol, XLogP of 0.42, 12 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-(propan-2-ylamino)propane is sourced from PubChem (CID 106091860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).