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

C10H13F9N2O3S — CID 86657621

IUPACN-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide
SMILESCCC(=O)NCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F9N2O3S/c1-3-6(22)20-4-5-21(2)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3,(H,20,22)
InChIKeyBKCRWQGYLZYQMJ-UHFFFAOYSA-N
MW412.27 g/mol
LogP2.20
Rot. Bonds8

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

N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide (PubChem CID 86657621) has the molecular formula C10H13F9N2O3S and a molecular weight of 412.27 g/mol. Its IUPAC name is N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide
PubChem CID86657621
Molecular FormulaC10H13F9N2O3S
Molecular Weight412.27 g/mol
Exact Mass412.05
IUPAC NameN-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide
SMILESCCC(=O)NCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F9N2O3S/c1-3-6(22)20-4-5-21(2)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3,(H,20,22)
InChIKeyBKCRWQGYLZYQMJ-UHFFFAOYSA-N
XLogP2.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide?
The IUPAC name of N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide (CID 86657621) is N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide?
The canonical SMILES for N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide is CCC(=O)NCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide?
The InChIKey is BKCRWQGYLZYQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9N2O3S/c1-3-6(22)20-4-5-21(2)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide?
N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide has a molecular weight of 412.27 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl]propanamide is sourced from PubChem (CID 86657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).