2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide

C13H19N5O2S — CID 107116297

IUPAC2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCc2nccn2C)c1N
InChIInChI=1S/C13H19N5O2S/c1-17(2)21(19,20)11-6-4-5-10(13(11)14)16-9-12-15-7-8-18(12)3/h4-8,16H,9,14H2,1-3H3
InChIKeyCRYQLMSNMZLJSR-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.86
Rot. Bonds5

About 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide

2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide (PubChem CID 107116297) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
PubChem CID107116297
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCc2nccn2C)c1N
InChIInChI=1S/C13H19N5O2S/c1-17(2)21(19,20)11-6-4-5-10(13(11)14)16-9-12-15-7-8-18(12)3/h4-8,16H,9,14H2,1-3H3
InChIKeyCRYQLMSNMZLJSR-UHFFFAOYSA-N
XLogP0.86
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 62351719
2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 115992604
2-amino-N,N-dimethyl-3-(2-pyrazol-1-ylethylamino)benzenesulfonamide
CID 107116008
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
N-[(1-methylimidazol-2-yl)methyl]naphthalen-1-amine
CID 43087970
2-[(1-methylimidazol-2-yl)methylamino]-N-propylbenzenesulfonamide
CID 63295525
2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 107115943
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116413
2-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087854
2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 107116762
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide (CID 107116297) is 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCc2nccn2C)c1N.
What is the InChIKey of 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
The InChIKey is CRYQLMSNMZLJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-17(2)21(19,20)11-6-4-5-10(13(11)14)16-9-12-15-7-8-18(12)3/h4-8,16H,9,14H2,1-3H3.
What are the key properties of 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide?
2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 107116297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).