4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide

C13H19NO4S — CID 82164615

IUPAC4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide
SMILESCCCC(=O)c1ccc(S(=O)(=O)NCC(C)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-4-13(16)11-5-7-12(8-6-11)19(17,18)14-9-10(2)15/h5-8,10,14-15H,3-4,9H2,1-2H3
InChIKeyJVQDWIZZXFYCIK-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.33
Rot. Bonds7

About 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide

4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide (PubChem CID 82164615) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide
PubChem CID82164615
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide
SMILESCCCC(=O)c1ccc(S(=O)(=O)NCC(C)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-4-13(16)11-5-7-12(8-6-11)19(17,18)14-9-10(2)15/h5-8,10,14-15H,3-4,9H2,1-2H3
InChIKeyJVQDWIZZXFYCIK-UHFFFAOYSA-N
XLogP1.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610
4-butanoyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 82164625
N-(2-hydroxypropyl)-4-propylbenzenesulfonamide
CID 3391675
4-butanoyl-N-phenylbenzenesulfonamide
CID 82164605
4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43394414
N-(4-butanoylphenyl)-4-chlorobenzenesulfonamide
CID 3727676
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
N-(4-butanoylphenyl)-4-fluorobenzenesulfonamide
CID 5016299
4-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958
N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 70422383
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzamide
CID 103834407

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide (CID 82164615) is 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide is CCCC(=O)c1ccc(S(=O)(=O)NCC(C)O)cc1.
What is the InChIKey of 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide?
The InChIKey is JVQDWIZZXFYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-4-13(16)11-5-7-12(8-6-11)19(17,18)14-9-10(2)15/h5-8,10,14-15H,3-4,9H2,1-2H3.
What are the key properties of 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide?
4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 82164615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).