3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride

C12H18FNO4S2 — CID 114958375

IUPAC3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride
SMILESCC(C)C(C)CNS(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H18FNO4S2/c1-9(2)10(3)8-14-20(17,18)12-6-4-5-11(7-12)19(13,15)16/h4-7,9-10,14H,8H2,1-3H3
InChIKeyGRJCUBFNQUILOJ-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.92
Rot. Bonds6

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

3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 114958375) has the molecular formula C12H18FNO4S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride
PubChem CID114958375
Molecular FormulaC12H18FNO4S2
Molecular Weight323.41 g/mol
Exact Mass323.07
IUPAC Name3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride
SMILESCC(C)C(C)CNS(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H18FNO4S2/c1-9(2)10(3)8-14-20(17,18)12-6-4-5-11(7-12)19(13,15)16/h4-7,9-10,14H,8H2,1-3H3
InChIKeyGRJCUBFNQUILOJ-UHFFFAOYSA-N
XLogP1.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958447
3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958246
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
3-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755002
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
3-amino-N-(2,3-dimethylbutyl)-4-hydroxybenzenesulfonamide
CID 64568806
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767
2-chloro-N-(2,3-dimethylbutyl)quinoline-6-sulfonamide
CID 64570321
N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 64570507
3-N-(2,2-difluoroethyl)benzene-1,3-disulfonamide
CID 79090939
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride (CID 114958375) is 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride is CC(C)C(C)CNS(=O)(=O)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is GRJCUBFNQUILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S2/c1-9(2)10(3)8-14-20(17,18)12-6-4-5-11(7-12)19(13,15)16/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride?
3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 323.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 114958375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).