N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide

C14H20F9N3O4S — CID 131740799

IUPACN-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
SMILESCCC(=O)NCCN(CCNC(=O)CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F9N3O4S/c1-3-9(27)24-5-7-26(8-6-25-10(28)4-2)31(29,30)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyUBJYAJQWBKUIOJ-UHFFFAOYSA-N
MW497.38 g/mol
LogP2.10
Rot. Bonds12

About N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide

N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide (PubChem CID 131740799) has the molecular formula C14H20F9N3O4S and a molecular weight of 497.38 g/mol. Its IUPAC name is N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
PubChem CID131740799
Molecular FormulaC14H20F9N3O4S
Molecular Weight497.38 g/mol
Exact Mass497.10
IUPAC NameN-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
SMILESCCC(=O)NCCN(CCNC(=O)CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F9N3O4S/c1-3-9(27)24-5-7-26(8-6-25-10(28)4-2)31(29,30)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-8H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyUBJYAJQWBKUIOJ-UHFFFAOYSA-N
XLogP2.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide?
The IUPAC name of N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide (CID 131740799) is N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide?
The canonical SMILES for N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide is CCC(=O)NCCN(CCNC(=O)CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide?
The InChIKey is UBJYAJQWBKUIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F9N3O4S/c1-3-9(27)24-5-7-26(8-6-25-10(28)4-2)31(29,30)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-8H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide?
N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide has a molecular weight of 497.38 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide is sourced from PubChem (CID 131740799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).