N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide

C10H22F3N3O7S4 — CID 123481047

IUPACN-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
SMILESCCCCNS(=O)C(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC
InChIInChI=1S/C10H22F3N3O7S4/c1-3-5-7-14-24(17)9(11)25(18,19)16-27(22,23)10(12,13)26(20,21)15-8-6-4-2/h9,14-16H,3-8H2,1-2H3
InChIKeyOFXBZYGOPLUIOM-UHFFFAOYSA-N
MW481.56 g/mol
LogP-0.19
Rot. Bonds14

About N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide

N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide (PubChem CID 123481047) has the molecular formula C10H22F3N3O7S4 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide.

Molecular Properties

Compound NameN-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
PubChem CID123481047
Molecular FormulaC10H22F3N3O7S4
Molecular Weight481.56 g/mol
Exact Mass481.03
IUPAC NameN-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
SMILESCCCCNS(=O)C(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC
InChIInChI=1S/C10H22F3N3O7S4/c1-3-5-7-14-24(17)9(11)25(18,19)16-27(22,23)10(12,13)26(20,21)15-8-6-4-2/h9,14-16H,3-8H2,1-2H3
InChIKeyOFXBZYGOPLUIOM-UHFFFAOYSA-N
XLogP-0.19
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-[2-(methanesulfonamido)ethyl]methanesulfonamide
CID 58173846
N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
CID 90329014
N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
CID 90329062
N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide
CID 90329067
N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
CID 118517340
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide
CID 118517355
N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide
CID 123312411
N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
CID 123689258
Bis(trifluoromethylsulfonyl)azanide;propylazanium
CID 141091349
Bis(trifluoromethylsulfonyl)azanide;hexylazanium
CID 141148407
Bis(trifluoromethylsulfonyl)azanide;butylazanium
CID 141337356
N-ethylmethanesulfonamide;N-(fluoromethyl)sulfamoyl fluoride;1,1,2,2,2-pentafluoro-N-propylethanesulfonamide
CID 159754848

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
The IUPAC name of N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide (CID 123481047) is N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide.
What is the SMILES notation for N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
The canonical SMILES for N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide is CCCCNS(=O)C(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC.
What is the InChIKey of N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
The InChIKey is OFXBZYGOPLUIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22F3N3O7S4/c1-3-5-7-14-24(17)9(11)25(18,19)16-27(22,23)10(12,13)26(20,21)15-8-6-4-2/h9,14-16H,3-8H2,1-2H3.
What are the key properties of N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide has a molecular weight of 481.56 g/mol, XLogP of -0.19, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide is sourced from PubChem (CID 123481047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).