3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide

C11H19N3O3S — CID 113449899

IUPAC3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
SMILESCOC(C)(C)CNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H19N3O3S/c1-11(2,17-3)7-14-10-5-4-8(6-9(10)12)18(13,15)16/h4-6,14H,7,12H2,1-3H3,(H2,13,15,16)
InChIKeyCKLMCLIYKCMEST-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.75
Rot. Bonds5

About 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide

3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide (PubChem CID 113449899) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
PubChem CID113449899
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
SMILESCOC(C)(C)CNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H19N3O3S/c1-11(2,17-3)7-14-10-5-4-8(6-9(10)12)18(13,15)16/h4-6,14H,7,12H2,1-3H3,(H2,13,15,16)
InChIKeyCKLMCLIYKCMEST-UHFFFAOYSA-N
XLogP0.75
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.75
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-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
3-amino-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenesulfonamide
CID 63861562
3-amino-4-[(2-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
3-amino-4-(2-ethoxyethylamino)benzenesulfonamide
CID 43591103
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
CID 107150923
N-[2-(2-amino-4-sulfamoylanilino)ethyl]acetamide
CID 43552749
4-amino-3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 113449858
3-amino-4-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333712
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
CID 63827628
3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 113487240

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide (CID 113449899) is 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide is COC(C)(C)CNc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide?
The InChIKey is CKLMCLIYKCMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-11(2,17-3)7-14-10-5-4-8(6-9(10)12)18(13,15)16/h4-6,14H,7,12H2,1-3H3,(H2,13,15,16).
What are the key properties of 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide?
3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide has a molecular weight of 273.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide is sourced from PubChem (CID 113449899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).