3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide

C21H19NO3S2 — CID 8824193

IUPAC3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2ccccc2SCc2ccccc2)c1
InChIInChI=1S/C21H19NO3S2/c1-16(23)18-10-7-11-19(14-18)27(24,25)22-20-12-5-6-13-21(20)26-15-17-8-3-2-4-9-17/h2-14,22H,15H2,1H3
InChIKeyKWZMFDBKZFTFBB-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.98
Rot. Bonds7

About 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide

3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide (PubChem CID 8824193) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide
PubChem CID8824193
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2ccccc2SCc2ccccc2)c1
InChIInChI=1S/C21H19NO3S2/c1-16(23)18-10-7-11-19(14-18)27(24,25)22-20-12-5-6-13-21(20)26-15-17-8-3-2-4-9-17/h2-14,22H,15H2,1H3
InChIKeyKWZMFDBKZFTFBB-UHFFFAOYSA-N
XLogP4.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide (CID 8824193) is 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2SCc2ccccc2)c1.
What is the InChIKey of 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide?
The InChIKey is KWZMFDBKZFTFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-16(23)18-10-7-11-19(14-18)27(24,25)22-20-12-5-6-13-21(20)26-15-17-8-3-2-4-9-17/h2-14,22H,15H2,1H3.
What are the key properties of 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide?
3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide has a molecular weight of 397.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(2-benzylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 8824193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).