N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide

C5H4ClF8NO2S — CID 89126161

IUPACN-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide
SMILESCN(Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H4ClF8NO2S/c1-15(6)18(16,17)5(13,14)4(11,12)3(9,10)2(7)8/h2H,1H3
InChIKeyMMGQMOCVTBLPHF-UHFFFAOYSA-N
MW329.60 g/mol
LogP2.53
Rot. Bonds5

About N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide

N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide (PubChem CID 89126161) has the molecular formula C5H4ClF8NO2S and a molecular weight of 329.60 g/mol. Its IUPAC name is N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide
PubChem CID89126161
Molecular FormulaC5H4ClF8NO2S
Molecular Weight329.60 g/mol
Exact Mass328.95
IUPAC NameN-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide
SMILESCN(Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H4ClF8NO2S/c1-15(6)18(16,17)5(13,14)4(11,12)3(9,10)2(7)8/h2H,1H3
InChIKeyMMGQMOCVTBLPHF-UHFFFAOYSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 52.53
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'}

Analyze N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-chloro-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
CID 134928553
N-chloro-N-ethyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 134928622
Methyl(1,1,3,3-tetrafluorobutylsulfonyl)azanide;rubidium(1+)
CID 57616833
Methyl(1,1,3,3-tetrafluoropropylsulfonyl)azanide;rubidium(1+)
CID 58436062
1,1,2,2,3,3-hexafluoro-N,N-dimethylpropane-1-sulfonamide
CID 126638186
1,1,2,2,3,3-Hexafluorobutylsulfonyl(methyl)azanide
CID 164102765
1,1,2,2,3,4,4,4-octafluoro-N,N-dimethylbutane-1-sulfonamide
CID 175483001
Methyl((nonafluorobutyl)sulfonyl)azanide
CID 101381456
1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl(propyl)azanide
CID 150564011

Frequently Asked Questions

What is the IUPAC name of N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide (CID 89126161) is N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide is CN(Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide?
The InChIKey is MMGQMOCVTBLPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF8NO2S/c1-15(6)18(16,17)5(13,14)4(11,12)3(9,10)2(7)8/h2H,1H3.
What are the key properties of N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide?
N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide has a molecular weight of 329.60 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1,1,2,2,3,3,4,4-octafluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 89126161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).