2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide

C14H25N3O3S — CID 107116413

IUPAC2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(O)(CC)CNc1cccc(S(=O)(=O)N(C)C)c1N
InChIInChI=1S/C14H25N3O3S/c1-5-14(18,6-2)10-16-11-8-7-9-12(13(11)15)21(19,20)17(3)4/h7-9,16,18H,5-6,10,15H2,1-4H3
InChIKeyAZVLZVULCLOTEU-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.48
Rot. Bonds7

About 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide

2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 107116413) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID107116413
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(O)(CC)CNc1cccc(S(=O)(=O)N(C)C)c1N
InChIInChI=1S/C14H25N3O3S/c1-5-14(18,6-2)10-16-11-8-7-9-12(13(11)15)21(19,20)17(3)4/h7-9,16,18H,5-6,10,15H2,1-4H3
InChIKeyAZVLZVULCLOTEU-UHFFFAOYSA-N
XLogP1.48
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.48
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

2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
3-[2-amino-3-(dimethylsulfamoyl)anilino]-3-methylbutanamide
CID 106095636
2-amino-N,N-dimethyl-3-(2-pyrazol-1-ylethylamino)benzenesulfonamide
CID 107116008
2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116415
2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116582
2-amino-3-(3-ethylpentan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 107116325
2-amino-N,N-dimethyl-3-(3-propoxypropylamino)benzenesulfonamide
CID 107116608
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzenesulfonamide
CID 112674811
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide (CID 107116413) is 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide is CCC(O)(CC)CNc1cccc(S(=O)(=O)N(C)C)c1N.
What is the InChIKey of 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is AZVLZVULCLOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-5-14(18,6-2)10-16-11-8-7-9-12(13(11)15)21(19,20)17(3)4/h7-9,16,18H,5-6,10,15H2,1-4H3.
What are the key properties of 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide?
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107116413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).