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

C10H21F4N3O7S4 — CID 123312411

IUPACN-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC
InChIInChI=1S/C10H21F4N3O7S4/c1-3-5-7-15-26(19,20)9(11,12)25(18)17-28(23,24)10(13,14)27(21,22)16-8-6-4-2/h15-17H,3-8H2,1-2H3
InChIKeyBFSJIUCXHJDTPX-UHFFFAOYSA-N
MW499.55 g/mol
LogP0.11
Rot. Bonds14

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

N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide (PubChem CID 123312411) has the molecular formula C10H21F4N3O7S4 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide.

Molecular Properties

Compound NameN-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide
PubChem CID123312411
Molecular FormulaC10H21F4N3O7S4
Molecular Weight499.55 g/mol
Exact Mass499.02
IUPAC NameN-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC
InChIInChI=1S/C10H21F4N3O7S4/c1-3-5-7-15-26(19,20)9(11,12)25(18)17-28(23,24)10(13,14)27(21,22)16-8-6-4-2/h15-17H,3-8H2,1-2H3
InChIKeyBFSJIUCXHJDTPX-UHFFFAOYSA-N
XLogP0.11
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 50.11
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide?
The IUPAC name of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide (CID 123312411) is N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide.
What is the SMILES notation for N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide?
The canonical SMILES for N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide is CCCCNS(=O)(=O)C(F)(F)S(=O)NS(=O)(=O)C(F)(F)S(=O)(=O)NCCCC.
What is the InChIKey of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide?
The InChIKey is BFSJIUCXHJDTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F4N3O7S4/c1-3-5-7-15-26(19,20)9(11,12)25(18)17-28(23,24)10(13,14)27(21,22)16-8-6-4-2/h15-17H,3-8H2,1-2H3.
What are the key properties of N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide?
N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide has a molecular weight of 499.55 g/mol, XLogP of 0.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide is sourced from PubChem (CID 123312411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).