1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide

C11H19N3O3S — CID 161180441

IUPAC1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide
SMILESCc1c(N)c(C)c(C(C)(O)S(N)(=O)=O)c(C)c1N
InChIInChI=1S/C11H19N3O3S/c1-5-8(11(4,15)18(14,16)17)6(2)10(13)7(3)9(5)12/h15H,12-13H2,1-4H3,(H2,14,16,17)
InChIKeyAMAUBMBRFNGEQZ-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.23
Rot. Bonds2

About 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide

1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide (PubChem CID 161180441) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide.

Molecular Properties

Compound Name1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide
PubChem CID161180441
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide
SMILESCc1c(N)c(C)c(C(C)(O)S(N)(=O)=O)c(C)c1N
InChIInChI=1S/C11H19N3O3S/c1-5-8(11(4,15)18(14,16)17)6(2)10(13)7(3)9(5)12/h15H,12-13H2,1-4H3,(H2,14,16,17)
InChIKeyAMAUBMBRFNGEQZ-UHFFFAOYSA-N
XLogP0.23
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide?
The IUPAC name of 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide (CID 161180441) is 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide.
What is the SMILES notation for 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide?
The canonical SMILES for 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide is Cc1c(N)c(C)c(C(C)(O)S(N)(=O)=O)c(C)c1N.
What is the InChIKey of 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide?
The InChIKey is AMAUBMBRFNGEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-5-8(11(4,15)18(14,16)17)6(2)10(13)7(3)9(5)12/h15H,12-13H2,1-4H3,(H2,14,16,17).
What are the key properties of 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide?
1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide has a molecular weight of 273.36 g/mol, XLogP of 0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diamino-2,4,6-trimethylphenyl)-1-hydroxyethanesulfonamide is sourced from PubChem (CID 161180441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).