3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide

C12H20N2O4S — CID 79889329

IUPAC3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide
SMILESCOCC(O)CNS(=O)(=O)c1cc(C)cc(N)c1C
InChIInChI=1S/C12H20N2O4S/c1-8-4-11(13)9(2)12(5-8)19(16,17)14-6-10(15)7-18-3/h4-5,10,14-15H,6-7,13H2,1-3H3
InChIKeyRKKFBTSJFMYDFU-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.17
Rot. Bonds6

About 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide

3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 79889329) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide
PubChem CID79889329
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide
SMILESCOCC(O)CNS(=O)(=O)c1cc(C)cc(N)c1C
InChIInChI=1S/C12H20N2O4S/c1-8-4-11(13)9(2)12(5-8)19(16,17)14-6-10(15)7-18-3/h4-5,10,14-15H,6-7,13H2,1-3H3
InChIKeyRKKFBTSJFMYDFU-UHFFFAOYSA-N
XLogP0.17
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
CID 107213362
3-amino-N-(3-ethyl-2-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 106284208
3-amino-N-(2-methoxy-2-methylpropyl)-2,5-dimethylbenzenesulfonamide
CID 104758528
3-amino-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-2,5-dimethylbenzenesulfonamide
CID 79885175
5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
CID 78967386
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N-tert-butylacetamide
CID 115355937
4-amino-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzenesulfonamide
CID 81438556
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N,N-dimethylacetamide
CID 79889906
3-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 79889074
5-amino-N-(2-hydroxy-4-methylpentyl)-2,3-dimethylbenzenesulfonamide
CID 107150811
5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106242638
3-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 106181480

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide (CID 79889329) is 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide is COCC(O)CNS(=O)(=O)c1cc(C)cc(N)c1C.
What is the InChIKey of 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is RKKFBTSJFMYDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-8-4-11(13)9(2)12(5-8)19(16,17)14-6-10(15)7-18-3/h4-5,10,14-15H,6-7,13H2,1-3H3.
What are the key properties of 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 288.37 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 79889329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).