3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide

C15H23NO3S — CID 78966562

IUPAC3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC(C)C(C)(C)C)c1
InChIInChI=1S/C15H23NO3S/c1-11(15(3,4)5)10-16-20(18,19)14-8-6-7-13(9-14)12(2)17/h6-9,11,16H,10H2,1-5H3
InChIKeyMGIMHWZWRAJZIY-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.85
Rot. Bonds5

About 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide

3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide (PubChem CID 78966562) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
PubChem CID78966562
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC(C)C(C)(C)C)c1
InChIInChI=1S/C15H23NO3S/c1-11(15(3,4)5)10-16-20(18,19)14-8-6-7-13(9-14)12(2)17/h6-9,11,16H,10H2,1-5H3
InChIKeyMGIMHWZWRAJZIY-UHFFFAOYSA-N
XLogP2.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958447
3-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523494
5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82013121
3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
CID 64994049
3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide
CID 78907733
3-acetyl-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402958
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-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 110663554
3-acetyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715915

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide (CID 78966562) is 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCC(C)C(C)(C)C)c1.
What is the InChIKey of 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The InChIKey is MGIMHWZWRAJZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(15(3,4)5)10-16-20(18,19)14-8-6-7-13(9-14)12(2)17/h6-9,11,16H,10H2,1-5H3.
What are the key properties of 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide has a molecular weight of 297.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 78966562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).