3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide

C12H16N4O2S — CID 64512154

IUPAC3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)Cc2ncc[nH]2)c1
InChIInChI=1S/C12H16N4O2S/c1-9-5-10(13)7-11(6-9)19(17,18)16(2)8-12-14-3-4-15-12/h3-7H,8,13H2,1-2H3,(H,14,15)
InChIKeyWAKZIZVIQMOYKM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.12
Rot. Bonds4

About 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide

3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide (PubChem CID 64512154) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide
PubChem CID64512154
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)N(C)Cc2ncc[nH]2)c1
InChIInChI=1S/C12H16N4O2S/c1-9-5-10(13)7-11(6-9)19(17,18)16(2)8-12-14-3-4-15-12/h3-7H,8,13H2,1-2H3,(H,14,15)
InChIKeyWAKZIZVIQMOYKM-UHFFFAOYSA-N
XLogP1.12
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidine-5-sulfonamide
CID 64518721
3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
CID 64519368
3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 115329450
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
CID 106919444
5-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,3,4-thiadiazole-2-sulfonamide
CID 113383240
3-amino-N-ethyl-N,5-dimethylbenzenesulfonamide
CID 43263056
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-sulfonamide
CID 64518479
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 64519441
4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64516922
3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64512724
3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
CID 64511956

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide (CID 64512154) is 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)N(C)Cc2ncc[nH]2)c1.
What is the InChIKey of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide?
The InChIKey is WAKZIZVIQMOYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-5-10(13)7-11(6-9)19(17,18)16(2)8-12-14-3-4-15-12/h3-7H,8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide?
3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 64512154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).