4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide

C13H18N4O2S — CID 106919444

IUPAC4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ncc[nH]2)ccc1CN
InChIInChI=1S/C13H18N4O2S/c1-10-7-12(4-3-11(10)8-14)20(18,19)17(2)9-13-15-5-6-16-13/h3-7H,8-9,14H2,1-2H3,(H,15,16)
InChIKeyKZTKNJOODLALBU-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.00
Rot. Bonds5

About 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide

4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide (PubChem CID 106919444) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
PubChem CID106919444
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ncc[nH]2)ccc1CN
InChIInChI=1S/C13H18N4O2S/c1-10-7-12(4-3-11(10)8-14)20(18,19)17(2)9-13-15-5-6-16-13/h3-7H,8-9,14H2,1-2H3,(H,15,16)
InChIKeyKZTKNJOODLALBU-UHFFFAOYSA-N
XLogP1.00
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106919443
4-(aminomethyl)-N,3-dimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106919156
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-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64519588
4-(aminomethyl)-N-ethyl-N,3-dimethylbenzenesulfonamide
CID 106919113
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-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide
CID 64512154
4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64517941
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidine-5-sulfonamide
CID 64518721

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide (CID 106919444) is 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2ncc[nH]2)ccc1CN.
What is the InChIKey of 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide?
The InChIKey is KZTKNJOODLALBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-7-12(4-3-11(10)8-14)20(18,19)17(2)9-13-15-5-6-16-13/h3-7H,8-9,14H2,1-2H3,(H,15,16).
What are the key properties of 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide?
4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 106919444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).