4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride

C13H20FNO4S2 — CID 114958176

IUPAC4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride
SMILESCC(C)CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C13H20FNO4S2/c1-10(2)4-5-11(3)15-21(18,19)13-8-6-12(7-9-13)20(14,16)17/h6-11,15H,4-5H2,1-3H3
InChIKeyGKWZMOWJMXQLEL-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.45
Rot. Bonds7

About 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride

4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 114958176) has the molecular formula C13H20FNO4S2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride
PubChem CID114958176
Molecular FormulaC13H20FNO4S2
Molecular Weight337.44 g/mol
Exact Mass337.08
IUPAC Name4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride
SMILESCC(C)CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C13H20FNO4S2/c1-10(2)4-5-11(3)15-21(18,19)13-8-6-12(7-9-13)20(14,16)17/h6-11,15H,4-5H2,1-3H3
InChIKeyGKWZMOWJMXQLEL-UHFFFAOYSA-N
XLogP2.45
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(propan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958107
N-[(2R)-5-methylhexan-2-yl]naphthalene-2-sulfonamide
CID 31481331
4-hydroxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470475
4-bromo-N-[(2R)-6-methylheptan-2-yl]benzenesulfonamide
CID 2289585
4-(pentan-3-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958116
4-amino-3-chloro-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 115330116
3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride
CID 63926914
4-(1-aminoethyl)-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470980
4-(methylaminomethyl)-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470913
4-methoxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 19681894
4-(3-methylbutoxy)benzenesulfonyl fluoride
CID 165461294
N-(6-methylheptan-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154344

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride (CID 114958176) is 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride is CC(C)CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is GKWZMOWJMXQLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4S2/c1-10(2)4-5-11(3)15-21(18,19)13-8-6-12(7-9-13)20(14,16)17/h6-11,15H,4-5H2,1-3H3.
What are the key properties of 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride?
4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 337.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 114958176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).