3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide

C15H17NO3S3 — CID 8814206

IUPAC3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCSCc2cccs2)c1
InChIInChI=1S/C15H17NO3S3/c1-12(17)13-4-2-6-15(10-13)22(18,19)16-7-9-20-11-14-5-3-8-21-14/h2-6,8,10,16H,7,9,11H2,1H3
InChIKeyPXOMLCIUONRQDB-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.16
Rot. Bonds8

About 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide

3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 8814206) has the molecular formula C15H17NO3S3 and a molecular weight of 355.51 g/mol. Its IUPAC name is 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID8814206
Molecular FormulaC15H17NO3S3
Molecular Weight355.51 g/mol
Exact Mass355.04
IUPAC Name3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCSCc2cccs2)c1
InChIInChI=1S/C15H17NO3S3/c1-12(17)13-4-2-6-15(10-13)22(18,19)16-7-9-20-11-14-5-3-8-21-14/h2-6,8,10,16H,7,9,11H2,1H3
InChIKeyPXOMLCIUONRQDB-UHFFFAOYSA-N
XLogP3.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.16
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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Related Compounds

3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
CID 8814279
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819848
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
4-(methylsulfamoyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 17443070
3-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523494
3-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide (CID 8814206) is 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCCSCc2cccs2)c1.
What is the InChIKey of 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is PXOMLCIUONRQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S3/c1-12(17)13-4-2-6-15(10-13)22(18,19)16-7-9-20-11-14-5-3-8-21-14/h2-6,8,10,16H,7,9,11H2,1H3.
What are the key properties of 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide?
3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 355.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 8814206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).