4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide

C12H17N5O2S — CID 82901093

IUPAC4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(NCc2ncc[nH]2)c1
InChIInChI=1S/C12H17N5O2S/c1-17(2)20(18,19)9-3-4-10(13)11(7-9)16-8-12-14-5-6-15-12/h3-7,16H,8,13H2,1-2H3,(H,14,15)
InChIKeyCHONJGWUZVPVEH-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.85
Rot. Bonds5

About 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide

4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide (PubChem CID 82901093) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide
PubChem CID82901093
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(NCc2ncc[nH]2)c1
InChIInChI=1S/C12H17N5O2S/c1-17(2)20(18,19)9-3-4-10(13)11(7-9)16-8-12-14-5-6-15-12/h3-7,16H,8,13H2,1-2H3,(H,14,15)
InChIKeyCHONJGWUZVPVEH-UHFFFAOYSA-N
XLogP0.85
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.85
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

4-amino-3-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 82899068
4-amino-N,N-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
CID 106393237
4-amino-N,N-dimethyl-3-(1,2-oxazol-3-ylmethylamino)benzenesulfonamide
CID 82900882
4-amino-3-[2-(diethylamino)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 82900124
4-amino-3-[(2-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 82900510
4-amino-3-[2-(methanesulfonamido)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 82899992
4-amino-N,N-dimethyl-3-(pentylamino)benzenesulfonamide
CID 82899819
5-amino-2-(1H-imidazol-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 103287114
2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 107116762
4-amino-3-(3-methoxypropylamino)-N,N-dimethylbenzenesulfonamide
CID 82898353
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 115329450

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide (CID 82901093) is 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N)c(NCc2ncc[nH]2)c1.
What is the InChIKey of 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide?
The InChIKey is CHONJGWUZVPVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-17(2)20(18,19)9-3-4-10(13)11(7-9)16-8-12-14-5-6-15-12/h3-7,16H,8,13H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide?
4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82901093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).