3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide

C12H20N2O4S — CID 62499253

IUPAC3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCOCCO)cc(N)c1C
InChIInChI=1S/C12H20N2O4S/c1-9-7-11(8-12(13)10(9)2)19(16,17)14-3-5-18-6-4-15/h7-8,14-15H,3-6,13H2,1-2H3
InChIKeyVRZZOMKUBCAJFW-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.17
Rot. Bonds7

About 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide

3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide (PubChem CID 62499253) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
PubChem CID62499253
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCOCCO)cc(N)c1C
InChIInChI=1S/C12H20N2O4S/c1-9-7-11(8-12(13)10(9)2)19(16,17)14-3-5-18-6-4-15/h7-8,14-15H,3-6,13H2,1-2H3
InChIKeyVRZZOMKUBCAJFW-UHFFFAOYSA-N
XLogP0.17
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
CID 106308624
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106152997
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 63322367
3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 116791887
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
3-amino-N-(2-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43498714

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide (CID 62499253) is 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCOCCO)cc(N)c1C.
What is the InChIKey of 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide?
The InChIKey is VRZZOMKUBCAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-9-7-11(8-12(13)10(9)2)19(16,17)14-3-5-18-6-4-15/h7-8,14-15H,3-6,13H2,1-2H3.
What are the key properties of 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide?
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide has a molecular weight of 288.37 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 62499253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).