3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide

C18H21NO3S — CID 110787294

IUPAC3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H21NO3S/c1-13-7-8-16(11-14(13)2)9-10-19-23(21,22)18-6-4-5-17(12-18)15(3)20/h4-8,11-12,19H,9-10H2,1-3H3
InChIKeyAUFXWOVLBQICGF-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.03
Rot. Bonds6

About 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide

3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide (PubChem CID 110787294) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
PubChem CID110787294
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H21NO3S/c1-13-7-8-16(11-14(13)2)9-10-19-23(21,22)18-6-4-5-17(12-18)15(3)20/h4-8,11-12,19H,9-10H2,1-3H3
InChIKeyAUFXWOVLBQICGF-UHFFFAOYSA-N
XLogP3.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
3-acetyl-N-[2-(1,3-benzoxazol-6-yl)ethyl]benzenesulfonamide
CID 110791033
3-acetyl-N-[2-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 48629818
3-acetyl-N-[2-(1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789489
3-acetyl-N-[2-(1,3-benzoxazol-5-yl)ethyl]benzenesulfonamide
CID 110707458
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-acetyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666629
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
3-acetyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 110660707
3-acetyl-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide
CID 110395197

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide (CID 110787294) is 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCCc2ccc(C)c(C)c2)c1.
What is the InChIKey of 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
The InChIKey is AUFXWOVLBQICGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-7-8-16(11-14(13)2)9-10-19-23(21,22)18-6-4-5-17(12-18)15(3)20/h4-8,11-12,19H,9-10H2,1-3H3.
What are the key properties of 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110787294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).