3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

C13H19NO4S2 — CID 103834850

IUPAC3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCSCCCO)c1
InChIInChI=1S/C13H19NO4S2/c1-11(16)12-4-2-5-13(10-12)20(17,18)14-6-9-19-8-3-7-15/h2,4-5,10,14-15H,3,6-9H2,1H3
InChIKeyZRBVYRVBZYLMLS-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.28
Rot. Bonds9

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

3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 103834850) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
PubChem CID103834850
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCSCCCO)c1
InChIInChI=1S/C13H19NO4S2/c1-11(16)12-4-2-5-13(10-12)20(17,18)14-6-9-19-8-3-7-15/h2,4-5,10,14-15H,3,6-9H2,1H3
InChIKeyZRBVYRVBZYLMLS-UHFFFAOYSA-N
XLogP1.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
3-acetyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
CID 8814206
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-acetyl-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 9266391
methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
CID 103834885
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
3-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
3-acetyl-N-(2-chloroprop-2-enyl)benzenesulfonamide
CID 115638669

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (CID 103834850) is 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCCSCCCO)c1.
What is the InChIKey of 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is ZRBVYRVBZYLMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-11(16)12-4-2-5-13(10-12)20(17,18)14-6-9-19-8-3-7-15/h2,4-5,10,14-15H,3,6-9H2,1H3.
What are the key properties of 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 317.43 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103834850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).