3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide

C13H22N2O3S — CID 81419909

IUPAC3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide
SMILESCCC(C)(CO)CNc1cccc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H22N2O3S/c1-4-13(3,9-16)8-15-11-6-5-7-12(10(11)2)19(14,17)18/h5-7,15-16H,4,8-9H2,1-3H3,(H2,14,17,18)
InChIKeyYIFGXULTCCLUEW-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.46
Rot. Bonds6

About 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide

3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide (PubChem CID 81419909) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide
PubChem CID81419909
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide
SMILESCCC(C)(CO)CNc1cccc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H22N2O3S/c1-4-13(3,9-16)8-15-11-6-5-7-12(10(11)2)19(14,17)18/h5-7,15-16H,4,8-9H2,1-3H3,(H2,14,17,18)
InChIKeyYIFGXULTCCLUEW-UHFFFAOYSA-N
XLogP1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzenesulfonamide
CID 115360899
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81413023
2-methyl-2-[(2-methyl-5-methylsulfonylanilino)methyl]butan-1-ol
CID 81412818
2-(2,2-dimethylpropylamino)benzenesulfonamide
CID 61166662
3-(hexylamino)-2-methylbenzenesulfonamide
CID 54866925
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375
2-(2-methyl-3-sulfamoylanilino)propanoic acid
CID 66173145
(2S,3S)-2-amino-3-methyl-N-(2-methyl-3-sulfamoylphenyl)pentanamide
CID 61164806
2-(aminomethyl)-N-(2-methyl-3-sulfamoylphenyl)butanamide
CID 65230250
5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione
CID 81412198
ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate
CID 61362191
2-[(2-ethylsulfanylanilino)methyl]-2-methylbutan-1-ol
CID 81419212

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide (CID 81419909) is 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide is CCC(C)(CO)CNc1cccc(S(N)(=O)=O)c1C.
What is the InChIKey of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide?
The InChIKey is YIFGXULTCCLUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-13(3,9-16)8-15-11-6-5-7-12(10(11)2)19(14,17)18/h5-7,15-16H,4,8-9H2,1-3H3,(H2,14,17,18).
What are the key properties of 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide?
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 81419909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).