3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide

C12H21N3O3S — CID 65102697

IUPAC3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
SMILESCCC(O)(CC)CNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H21N3O3S/c1-3-12(16,4-2)8-15-11-6-5-9(7-10(11)13)19(14,17)18/h5-7,15-16H,3-4,8,13H2,1-2H3,(H2,14,17,18)
InChIKeyUMQKTGYICWWLNX-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.88
Rot. Bonds6

About 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide

3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide (PubChem CID 65102697) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
PubChem CID65102697
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
SMILESCCC(O)(CC)CNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H21N3O3S/c1-3-12(16,4-2)8-15-11-6-5-9(7-10(11)13)19(14,17)18/h5-7,15-16H,3-4,8,13H2,1-2H3,(H2,14,17,18)
InChIKeyUMQKTGYICWWLNX-UHFFFAOYSA-N
XLogP0.88
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.88
H-Bond Donors ≤ 54
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-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
CID 113449899
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
3-amino-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenesulfonamide
CID 63861562
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
CID 107150923
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
3-amino-4-(2-ethoxyethylamino)benzenesulfonamide
CID 43591103
N-[2-(2-amino-4-sulfamoylanilino)ethyl]acetamide
CID 43552749
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212
3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231809
1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
CID 703518
4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 114174106

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide (CID 65102697) is 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide is CCC(O)(CC)CNc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide?
The InChIKey is UMQKTGYICWWLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-3-12(16,4-2)8-15-11-6-5-9(7-10(11)13)19(14,17)18/h5-7,15-16H,3-4,8,13H2,1-2H3,(H2,14,17,18).
What are the key properties of 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide?
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide is sourced from PubChem (CID 65102697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).