N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide

C10H21F4N3O8S4 — CID 90329014

IUPACN-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC
InChIInChI=1S/C10H21F4N3O8S4/c1-3-5-7-15-26(18,19)9(11,12)28(22,23)17-29(24,25)10(13,14)27(20,21)16-8-6-4-2/h15-17H,3-8H2,1-2H3
InChIKeyHQHPYCRAWZYRPM-UHFFFAOYSA-N
MW515.55 g/mol
LogP-0.22
Rot. Bonds14

About N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide

N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide (PubChem CID 90329014) has the molecular formula C10H21F4N3O8S4 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide.

Molecular Properties

Compound NameN-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
PubChem CID90329014
Molecular FormulaC10H21F4N3O8S4
Molecular Weight515.55 g/mol
Exact Mass515.01
IUPAC NameN-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC
InChIInChI=1S/C10H21F4N3O8S4/c1-3-5-7-15-26(18,19)9(11,12)28(22,23)17-29(24,25)10(13,14)27(20,21)16-8-6-4-2/h15-17H,3-8H2,1-2H3
InChIKeyHQHPYCRAWZYRPM-UHFFFAOYSA-N
XLogP-0.22
TPSA172.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
CID 90329062
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-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
CID 123481047
N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
CID 123689258
N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628583
N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640117
Bis(trifluoromethylsulfonyl)azanide;propylazanium
CID 141091349
Bis(trifluoromethylsulfonyl)azanide;pentylazanium
CID 141148405
Bis(trifluoromethylsulfonyl)azanide;hexylazanium
CID 141148407
Bis(trifluoromethylsulfonyl)azanide;heptylazanium
CID 141148409

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
The IUPAC name of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide (CID 90329014) is N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide.
What is the SMILES notation for N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
The canonical SMILES for N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide is CCCCNS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC.
What is the InChIKey of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
The InChIKey is HQHPYCRAWZYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F4N3O8S4/c1-3-5-7-15-26(18,19)9(11,12)28(22,23)17-29(24,25)10(13,14)27(20,21)16-8-6-4-2/h15-17H,3-8H2,1-2H3.
What are the key properties of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide?
N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide has a molecular weight of 515.55 g/mol, XLogP of -0.22, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide is sourced from PubChem (CID 90329014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).