5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide

C12H13NO2S3 — CID 132819873

IUPAC5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide
SMILESCc1ccc(CSc2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H13NO2S3/c1-9-2-4-10(5-3-9)8-16-11-6-7-12(17-11)18(13,14)15/h2-7H,8H2,1H3,(H2,13,14,15)
InChIKeyWEHHDTIKPDFLTK-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.00
Rot. Bonds4

About 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide

5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide (PubChem CID 132819873) has the molecular formula C12H13NO2S3 and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide
PubChem CID132819873
Molecular FormulaC12H13NO2S3
Molecular Weight299.44 g/mol
Exact Mass299.01
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide
SMILESCc1ccc(CSc2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H13NO2S3/c1-9-2-4-10(5-3-9)8-16-11-6-7-12(17-11)18(13,14)15/h2-7H,8H2,1H3,(H2,13,14,15)
InChIKeyWEHHDTIKPDFLTK-UHFFFAOYSA-N
XLogP3.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide (CID 132819873) is 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide is Cc1ccc(CSc2ccc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide?
The InChIKey is WEHHDTIKPDFLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S3/c1-9-2-4-10(5-3-9)8-16-11-6-7-12(17-11)18(13,14)15/h2-7H,8H2,1H3,(H2,13,14,15).
What are the key properties of 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide?
5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide has a molecular weight of 299.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]thiophene-2-sulfonamide is sourced from PubChem (CID 132819873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).