4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide

C10H13F3N2O4S2 — CID 104854834

IUPAC4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H13F3N2O4S2/c1-7(6-10(11,12)13)15-21(18,19)9-4-2-8(3-5-9)20(14,16)17/h2-5,7,15H,6H2,1H3,(H2,14,16,17)
InChIKeyIFWNCJVHVKTGLD-UHFFFAOYSA-N
MW346.35 g/mol
LogP0.95
Rot. Bonds5

About 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide

4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide (PubChem CID 104854834) has the molecular formula C10H13F3N2O4S2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide
PubChem CID104854834
Molecular FormulaC10H13F3N2O4S2
Molecular Weight346.35 g/mol
Exact Mass346.03
IUPAC Name4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H13F3N2O4S2/c1-7(6-10(11,12)13)15-21(18,19)9-4-2-8(3-5-9)20(14,16)17/h2-5,7,15H,6H2,1H3,(H2,14,16,17)
InChIKeyIFWNCJVHVKTGLD-UHFFFAOYSA-N
XLogP0.95
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
CID 43372522
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
(2S)-2-[(4-sulfamoylphenyl)sulfonylamino]propanamide
CID 94501214
1-N-butan-2-yl-2-fluorobenzene-1,4-disulfonamide
CID 47358633
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326
4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958176
5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854791
4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide
CID 102609395
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-butan-2-yl-4-hydrazinylbenzenesulfonamide
CID 43454951
4-N-fluorobenzene-1,4-disulfonamide
CID 175065506

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide (CID 104854834) is 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide is CC(CC(F)(F)F)NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide?
The InChIKey is IFWNCJVHVKTGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S2/c1-7(6-10(11,12)13)15-21(18,19)9-4-2-8(3-5-9)20(14,16)17/h2-5,7,15H,6H2,1H3,(H2,14,16,17).
What are the key properties of 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide?
4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide has a molecular weight of 346.35 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 104854834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).