4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide

C12H19NO3S — CID 55163578

IUPAC4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide
SMILESCCC(O)Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-4-11(14)9-10-5-7-12(8-6-10)17(15,16)13(2)3/h5-8,11,14H,4,9H2,1-3H3
InChIKeyMIQNHMAJSVEWOD-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.25
Rot. Bonds5

About 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide

4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 55163578) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide
PubChem CID55163578
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide
SMILESCCC(O)Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-4-11(14)9-10-5-7-12(8-6-10)17(15,16)13(2)3/h5-8,11,14H,4,9H2,1-3H3
InChIKeyMIQNHMAJSVEWOD-UHFFFAOYSA-N
XLogP1.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
4-(2-chloropropyl)-N,N-dimethylbenzenesulfonamide
CID 63205177
4-[1-(2-hydroxybutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115900312
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 55060733
[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid
CID 175413171
4-[1-(3-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115729207
N,N-dimethyl-4-[3-methyl-2-(methylamino)butyl]benzenesulfonamide
CID 63202313
(2S)-1-(4-methylphenyl)butan-2-ol
CID 39236000
(2R)-1-(4-methylphenyl)butan-2-ol
CID 39235998
4-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59667875
(2R)-1-[4-(diethylamino)phenyl]butan-2-ol
CID 94776154
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide (CID 55163578) is 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide is CCC(O)Cc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is MIQNHMAJSVEWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-11(14)9-10-5-7-12(8-6-10)17(15,16)13(2)3/h5-8,11,14H,4,9H2,1-3H3.
What are the key properties of 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide?
4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 55163578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).