3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide

C13H22N2O3S — CID 111544265

IUPAC3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide
SMILESCCC(O)CN(C)C(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H22N2O3S/c1-4-12(16)9-15(3)10(2)11-6-5-7-13(8-11)19(14,17)18/h5-8,10,12,16H,4,9H2,1-3H3,(H2,14,17,18)
InChIKeyBDWKKFAWXOYILH-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.10
Rot. Bonds6

About 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide

3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide (PubChem CID 111544265) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide
PubChem CID111544265
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide
SMILESCCC(O)CN(C)C(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C13H22N2O3S/c1-4-12(16)9-15(3)10(2)11-6-5-7-13(8-11)19(14,17)18/h5-8,10,12,16H,4,9H2,1-3H3,(H2,14,17,18)
InChIKeyBDWKKFAWXOYILH-UHFFFAOYSA-N
XLogP1.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-methyl-1-[1-(3-sulfamoylphenyl)ethyl]urea
CID 86807582
2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 146134889
N-(tert-butylcarbamoyl)-2-[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]acetamide
CID 51135786
3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
CID 75472623
3-[(1R)-1-[methyl-[(5-methylpyrazin-2-yl)methyl]amino]ethyl]benzenesulfonamide
CID 95306807
(2E,4E)-N-methyl-N-[(1R)-1-(3-sulfamoylphenyl)ethyl]hexa-2,4-dienamide
CID 95333326
3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568
3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide
CID 94752505
3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide
CID 97099988
N-methyl-N-[(1S)-1-(3-sulfamoylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 95342586
N,N-dimethyl-2-[1-(3-sulfamoylphenyl)ethylamino]acetamide
CID 43226387
1,1-diethyl-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 112729478

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide (CID 111544265) is 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide is CCC(O)CN(C)C(C)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide?
The InChIKey is BDWKKFAWXOYILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-12(16)9-15(3)10(2)11-6-5-7-13(8-11)19(14,17)18/h5-8,10,12,16H,4,9H2,1-3H3,(H2,14,17,18).
What are the key properties of 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide?
3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 111544265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).