4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride

C10H14ClNO4S — CID 174437007

IUPAC4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
SMILESCC(=O)NCCc1ccc(S(=O)(=O)O)cc1.Cl
InChIInChI=1S/C10H13NO4S.ClH/c1-8(12)11-7-6-9-2-4-10(5-3-9)16(13,14)15;/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15);1H
InChIKeyAKPWTRDXWIKVQS-UHFFFAOYSA-N
MW279.75 g/mol
LogP1.03
Rot. Bonds4

About 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride

4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride (PubChem CID 174437007) has the molecular formula C10H14ClNO4S and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
PubChem CID174437007
Molecular FormulaC10H14ClNO4S
Molecular Weight279.75 g/mol
Exact Mass279.03
IUPAC Name4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
SMILESCC(=O)NCCc1ccc(S(=O)(=O)O)cc1.Cl
InChIInChI=1S/C10H13NO4S.ClH/c1-8(12)11-7-6-9-2-4-10(5-3-9)16(13,14)15;/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15);1H
InChIKeyAKPWTRDXWIKVQS-UHFFFAOYSA-N
XLogP1.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739
N-[2-[4-[methyl(methylcarbamoyl)sulfamoyl]phenyl]ethyl]acetamide
CID 59767929
N-[2-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]ethyl]acetamide
CID 94618182
N-[2-(3-chloro-4-methylphenyl)ethyl]acetamide
CID 177417745
4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
CID 23037515
ethane;N-[2-(4-methylphenyl)ethyl]acetamide;molecular hydrogen
CID 142068448
4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
CID 108901850
N-[2-[4-(3,5-dimethylpyrazol-1-yl)sulfonylphenyl]ethyl]acetamide
CID 70638199
N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]acetamide
CID 142872622
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9457981
N-[2-[4-[(2,4-difluorophenyl)sulfamoyl]phenyl]ethyl]acetamide
CID 94618454
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride?
The IUPAC name of 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride (CID 174437007) is 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride is CC(=O)NCCc1ccc(S(=O)(=O)O)cc1.Cl.
What is the InChIKey of 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride?
The InChIKey is AKPWTRDXWIKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S.ClH/c1-8(12)11-7-6-9-2-4-10(5-3-9)16(13,14)15;/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15);1H.
What are the key properties of 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride?
4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride has a molecular weight of 279.75 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174437007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).