3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide

C28H27NO3S3 — CID 21362900

IUPAC3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide
SMILESO=C(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H27NO3S3/c30-27(29-35(31,32)28-11-6-19-34-28)17-16-24-9-4-5-10-26(24)25-14-12-23(13-15-25)21-33-20-18-22-7-2-1-3-8-22/h1-15,19H,16-18,20-21H2,(H,29,30)
InChIKeyPAEDJFLSWUTAFB-UHFFFAOYSA-N
MW521.73 g/mol
LogP6.33
Rot. Bonds11

About 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide

3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide (PubChem CID 21362900) has the molecular formula C28H27NO3S3 and a molecular weight of 521.73 g/mol. Its IUPAC name is 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide
PubChem CID21362900
Molecular FormulaC28H27NO3S3
Molecular Weight521.73 g/mol
Exact Mass521.12
IUPAC Name3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide
SMILESO=C(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H27NO3S3/c30-27(29-35(31,32)28-11-6-19-34-28)17-16-24-9-4-5-10-26(24)25-14-12-23(13-15-25)21-33-20-18-22-7-2-1-3-8-22/h1-15,19H,16-18,20-21H2,(H,29,30)
InChIKeyPAEDJFLSWUTAFB-UHFFFAOYSA-N
XLogP6.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide?
The IUPAC name of 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide (CID 21362900) is 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide.
What is the SMILES notation for 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide?
The canonical SMILES for 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide is O=C(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1.
What is the InChIKey of 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide?
The InChIKey is PAEDJFLSWUTAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S3/c30-27(29-35(31,32)28-11-6-19-34-28)17-16-24-9-4-5-10-26(24)25-14-12-23(13-15-25)21-33-20-18-22-7-2-1-3-8-22/h1-15,19H,16-18,20-21H2,(H,29,30).
What are the key properties of 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide?
3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide has a molecular weight of 521.73 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylpropanamide is sourced from PubChem (CID 21362900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).