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

C13H19NO3S2 — CID 115638737

IUPAC3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCSCCCCNS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C13H19NO3S2/c1-11(15)12-6-5-7-13(10-12)19(16,17)14-8-3-4-9-18-2/h5-7,10,14H,3-4,8-9H2,1-2H3
InChIKeyIJWDRJANOZAEJQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.31
Rot. Bonds8

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

3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 115638737) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
PubChem CID115638737
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCSCCCCNS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C13H19NO3S2/c1-11(15)12-6-5-7-13(10-12)19(16,17)14-8-3-4-9-18-2/h5-7,10,14H,3-4,8-9H2,1-2H3
InChIKeyIJWDRJANOZAEJQ-UHFFFAOYSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-acetyl-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 9266391
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
3-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960305
3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 110787294

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide (CID 115638737) is 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide is CSCCCCNS(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is IJWDRJANOZAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-11(15)12-6-5-7-13(10-12)19(16,17)14-8-3-4-9-18-2/h5-7,10,14H,3-4,8-9H2,1-2H3.
What are the key properties of 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide?
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 301.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 115638737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).