3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide

C14H19NO4S — CID 64994049

IUPAC3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19NO4S/c1-10(16)11-6-5-7-12(8-11)20(18,19)15-9-13(17)14(2,3)4/h5-8,15H,9H2,1-4H3
InChIKeyZPGMPUKHUSLJPX-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.78
Rot. Bonds5

About 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide

3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide (PubChem CID 64994049) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
PubChem CID64994049
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19NO4S/c1-10(16)11-6-5-7-12(8-11)20(18,19)15-9-13(17)14(2,3)4/h5-8,15H,9H2,1-4H3
InChIKeyZPGMPUKHUSLJPX-UHFFFAOYSA-N
XLogP1.78
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-(2-chloroprop-2-enyl)benzenesulfonamide
CID 115638669
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-(2-amino-2-ethylbutyl)benzenesulfonamide
CID 84591289
3-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523494
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
tert-butyl N-[1-[(3-acetylphenyl)sulfonylamino]-2-methylpropan-2-yl]carbamate
CID 110669033
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
3-acetyl-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 9266391
3-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide (CID 64994049) is 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCC(=O)C(C)(C)C)c1.
What is the InChIKey of 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide?
The InChIKey is ZPGMPUKHUSLJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10(16)11-6-5-7-12(8-11)20(18,19)15-9-13(17)14(2,3)4/h5-8,15H,9H2,1-4H3.
What are the key properties of 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide?
3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide is sourced from PubChem (CID 64994049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).