4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide

C14H16BrNO2S3 — CID 8814279

IUPAC4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCSCc2cccs2)ccc1Br
InChIInChI=1S/C14H16BrNO2S3/c1-11-9-13(4-5-14(11)15)21(17,18)16-6-8-19-10-12-3-2-7-20-12/h2-5,7,9,16H,6,8,10H2,1H3
InChIKeyWTNKJYVOZQXTTN-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.03
Rot. Bonds7

About 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide

4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 8814279) has the molecular formula C14H16BrNO2S3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID8814279
Molecular FormulaC14H16BrNO2S3
Molecular Weight406.39 g/mol
Exact Mass404.95
IUPAC Name4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCSCc2cccs2)ccc1Br
InChIInChI=1S/C14H16BrNO2S3/c1-11-9-13(4-5-14(11)15)21(17,18)16-6-8-19-10-12-3-2-7-20-12/h2-5,7,9,16H,6,8,10H2,1H3
InChIKeyWTNKJYVOZQXTTN-UHFFFAOYSA-N
XLogP4.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide (CID 8814279) is 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCCSCc2cccs2)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is WTNKJYVOZQXTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S3/c1-11-9-13(4-5-14(11)15)21(17,18)16-6-8-19-10-12-3-2-7-20-12/h2-5,7,9,16H,6,8,10H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 406.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 8814279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).