2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide

C13H19N5O2S — CID 107116762

IUPAC2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCCc2ncc[nH]2)c1N
InChIInChI=1S/C13H19N5O2S/c1-18(2)21(19,20)11-5-3-4-10(13(11)14)15-7-6-12-16-8-9-17-12/h3-5,8-9,15H,6-7,14H2,1-2H3,(H,16,17)
InChIKeyDSNXTDGGLBRGBB-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.90
Rot. Bonds6

About 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide

2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 107116762) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID107116762
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCCc2ncc[nH]2)c1N
InChIInChI=1S/C13H19N5O2S/c1-18(2)21(19,20)11-5-3-4-10(13(11)14)15-7-6-12-16-8-9-17-12/h3-5,8-9,15H,6-7,14H2,1-2H3,(H,16,17)
InChIKeyDSNXTDGGLBRGBB-UHFFFAOYSA-N
XLogP0.90
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.90
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-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 107116378
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-amino-N,N-dimethyl-3-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 107115573
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
2-amino-N,N-dimethyl-3-(2-pyrazol-1-ylethylamino)benzenesulfonamide
CID 107116008
2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
CID 107115947
4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide
CID 82901093
2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 107116297
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-amino-N,N-dimethyl-3-(3-propoxypropylamino)benzenesulfonamide
CID 107116608
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116413

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide (CID 107116762) is 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCCc2ncc[nH]2)c1N.
What is the InChIKey of 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DSNXTDGGLBRGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-18(2)21(19,20)11-5-3-4-10(13(11)14)15-7-6-12-16-8-9-17-12/h3-5,8-9,15H,6-7,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide?
2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107116762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).