3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride

C13H20FNO4S2 — CID 114958447

IUPAC3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
SMILESCC(CNS(=O)(=O)c1cccc(S(=O)(=O)F)c1)C(C)(C)C
InChIInChI=1S/C13H20FNO4S2/c1-10(13(2,3)4)9-15-21(18,19)12-7-5-6-11(8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3
InChIKeyIVHGPIIUKJJLFO-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.31
Rot. Bonds5

About 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride

3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 114958447) has the molecular formula C13H20FNO4S2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
PubChem CID114958447
Molecular FormulaC13H20FNO4S2
Molecular Weight337.44 g/mol
Exact Mass337.08
IUPAC Name3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
SMILESCC(CNS(=O)(=O)c1cccc(S(=O)(=O)F)c1)C(C)(C)C
InChIInChI=1S/C13H20FNO4S2/c1-10(13(2,3)4)9-15-21(18,19)12-7-5-6-11(8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3
InChIKeyIVHGPIIUKJJLFO-UHFFFAOYSA-N
XLogP2.31
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958375
3-(1-aminoethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83143695
3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83142320
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147125
4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride
CID 83142937
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
3-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
CID 114958442
3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958246
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
3-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755002

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride (CID 114958447) is 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride is CC(CNS(=O)(=O)c1cccc(S(=O)(=O)F)c1)C(C)(C)C.
What is the InChIKey of 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is IVHGPIIUKJJLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4S2/c1-10(13(2,3)4)9-15-21(18,19)12-7-5-6-11(8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3.
What are the key properties of 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride?
3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 337.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 114958447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).