4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

C15H23NO4S — CID 90523493

IUPAC4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(O)C(C)(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-11(17)12-5-7-13(8-6-12)21(19,20)16-10-9-14(18)15(2,3)4/h5-8,14,16,18H,9-10H2,1-4H3
InChIKeyGCWKUYBPFDIYRW-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.96
Rot. Bonds6

About 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (PubChem CID 90523493) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
PubChem CID90523493
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(O)C(C)(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-11(17)12-5-7-13(8-6-12)21(19,20)16-10-9-14(18)15(2,3)4/h5-8,14,16,18H,9-10H2,1-4H3
InChIKeyGCWKUYBPFDIYRW-UHFFFAOYSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523494
4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911235
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
N-[4-[(3-hydroxy-4,4-dimethylpentyl)sulfamoyl]phenyl]-2-methylpropanamide
CID 90523543
N-(3-hydroxy-4,4-dimethylpentyl)-3,4-dimethylbenzenesulfonamide
CID 71787611
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90523518
4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
N-tert-butyl-4-(3-methylbutylsulfamoyl)benzamide
CID 109061117
2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523486

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (CID 90523493) is 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCCC(O)C(C)(C)C)cc1.
What is the InChIKey of 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is GCWKUYBPFDIYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11(17)12-5-7-13(8-6-12)21(19,20)16-10-9-14(18)15(2,3)4/h5-8,14,16,18H,9-10H2,1-4H3.
What are the key properties of 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 90523493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).