3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide

C20H19NO3S3 — CID 21362867

IUPAC3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide
SMILESCSc1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C20H19NO3S3/c1-25-17-8-4-7-16(14-17)18-9-3-2-6-15(18)11-12-19(22)21-27(23,24)20-10-5-13-26-20/h2-10,13-14H,11-12H2,1H3,(H,21,22)
InChIKeySEFQFOATCPAKJW-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.57
Rot. Bonds7

About 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide

3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide (PubChem CID 21362867) has the molecular formula C20H19NO3S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide
PubChem CID21362867
Molecular FormulaC20H19NO3S3
Molecular Weight417.58 g/mol
Exact Mass417.05
IUPAC Name3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide
SMILESCSc1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C20H19NO3S3/c1-25-17-8-4-7-16(14-17)18-9-3-2-6-15(18)11-12-19(22)21-27(23,24)20-10-5-13-26-20/h2-10,13-14H,11-12H2,1H3,(H,21,22)
InChIKeySEFQFOATCPAKJW-UHFFFAOYSA-N
XLogP4.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide?
The IUPAC name of 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide (CID 21362867) is 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide.
What is the SMILES notation for 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide?
The canonical SMILES for 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide is CSc1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide?
The InChIKey is SEFQFOATCPAKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S3/c1-25-17-8-4-7-16(14-17)18-9-3-2-6-15(18)11-12-19(22)21-27(23,24)20-10-5-13-26-20/h2-10,13-14H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide?
3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide has a molecular weight of 417.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide is sourced from PubChem (CID 21362867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).