4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide

C13H19NO3S2 — CID 115604223

IUPAC4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H19NO3S2/c1-10(18-3)8-9-14-19(16,17)13-6-4-12(5-7-13)11(2)15/h4-7,10,14H,8-9H2,1-3H3
InChIKeyRMNTWQGGTBQKCW-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.31
Rot. Bonds7

About 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide

4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 115604223) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID115604223
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H19NO3S2/c1-10(18-3)8-9-14-19(16,17)13-6-4-12(5-7-13)11(2)15/h4-7,10,14H,8-9H2,1-3H3
InChIKeyRMNTWQGGTBQKCW-UHFFFAOYSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911235
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523493
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
4-(3-aminopropyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082197
3-[(4-acetylphenyl)sulfonylamino]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058498
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082134
4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
2-hydroxy-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 113494155

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 115604223) is 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide is CSC(C)CCNS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is RMNTWQGGTBQKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-10(18-3)8-9-14-19(16,17)13-6-4-12(5-7-13)11(2)15/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide?
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 301.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 115604223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).