N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide

C5H3BrF9NO2S — CID 134928554

IUPACN-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
SMILESCN(Br)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3BrF9NO2S/c1-16(6)19(17,18)5(14,15)3(9,10)2(7,8)4(11,12)13/h1H3
InChIKeyGTIYSAWIKKWSBF-UHFFFAOYSA-N
MW392.04 g/mol
LogP2.98
Rot. Bonds4

About N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide

N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide (PubChem CID 134928554) has the molecular formula C5H3BrF9NO2S and a molecular weight of 392.04 g/mol. Its IUPAC name is N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
PubChem CID134928554
Molecular FormulaC5H3BrF9NO2S
Molecular Weight392.04 g/mol
Exact Mass390.89
IUPAC NameN-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
SMILESCN(Br)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3BrF9NO2S/c1-16(6)19(17,18)5(14,15)3(9,10)2(7,8)4(11,12)13/h1H3
InChIKeyGTIYSAWIKKWSBF-UHFFFAOYSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.04
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-bromo-N-ethyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 11761307
N-chloro-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
CID 134928553
1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-methylpropane-1-sulfonamide
CID 89125362
1,1,2,2,3,3-Hexafluorobutylsulfonyl(methyl)azanide
CID 164102765
Methyl((nonafluorobutyl)sulfonyl)azanide
CID 101381456

Frequently Asked Questions

What is the IUPAC name of N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide (CID 134928554) is N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide is CN(Br)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide?
The InChIKey is GTIYSAWIKKWSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF9NO2S/c1-16(6)19(17,18)5(14,15)3(9,10)2(7,8)4(11,12)13/h1H3.
What are the key properties of N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide?
N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide has a molecular weight of 392.04 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 134928554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).