3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

C11H13BrN4O2S — CID 115329450

IUPAC3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H13BrN4O2S/c1-16(7-11-14-4-5-15-11)19(17,18)8-2-3-9(12)10(13)6-8/h2-6H,7,13H2,1H3,(H,14,15)
InChIKeyNUJQFYXNCCCJEL-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.58
Rot. Bonds4

About 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 115329450) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID115329450
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H13BrN4O2S/c1-16(7-11-14-4-5-15-11)19(17,18)8-2-3-9(12)10(13)6-8/h2-6H,7,13H2,1H3,(H,14,15)
InChIKeyNUJQFYXNCCCJEL-UHFFFAOYSA-N
XLogP1.58
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.58
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

3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 64519441
4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
CID 106919444
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidine-5-sulfonamide
CID 64518721
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-sulfonamide
CID 64518479
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-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64519588
3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 114279758
4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64517941
N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide
CID 64518866
3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
CID 64511956

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (CID 115329450) is 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is CN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is NUJQFYXNCCCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-16(7-11-14-4-5-15-11)19(17,18)8-2-3-9(12)10(13)6-8/h2-6H,7,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 115329450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).