3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide

C11H15NO4S — CID 43501553

IUPAC3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCCO)c1
InChIInChI=1S/C11H15NO4S/c1-9(14)10-4-2-5-11(8-10)17(15,16)12-6-3-7-13/h2,4-5,8,12-13H,3,6-7H2,1H3
InChIKeyWJZCGBXULAURQP-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.55
Rot. Bonds6

About 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide

3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide (PubChem CID 43501553) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
PubChem CID43501553
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCCO)c1
InChIInChI=1S/C11H15NO4S/c1-9(14)10-4-2-5-11(8-10)17(15,16)12-6-3-7-13/h2,4-5,8,12-13H,3,6-7H2,1H3
InChIKeyWJZCGBXULAURQP-UHFFFAOYSA-N
XLogP0.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
3-acetyl-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 9266391
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-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
3-acetyl-N-(2-chloroprop-2-enyl)benzenesulfonamide
CID 115638669
3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
CID 64994049
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 110787294
3-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523494
3-(2-hydroxyethylsulfamoyl)benzamide
CID 69287741

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide (CID 43501553) is 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCCCO)c1.
What is the InChIKey of 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide?
The InChIKey is WJZCGBXULAURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-9(14)10-4-2-5-11(8-10)17(15,16)12-6-3-7-13/h2,4-5,8,12-13H,3,6-7H2,1H3.
What are the key properties of 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide?
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide has a molecular weight of 257.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 43501553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).