2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

C12H14BrFN4O2S — CID 106491551

IUPAC2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nccn1C)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H14BrFN4O2S/c1-17-4-3-16-12(17)7-18(2)21(19,20)11-5-8(13)9(14)6-10(11)15/h3-6H,7,15H2,1-2H3
InChIKeyHTDMUEUVOKFKJH-UHFFFAOYSA-N
MW377.24 g/mol
LogP1.72
Rot. Bonds4

About 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 106491551) has the molecular formula C12H14BrFN4O2S and a molecular weight of 377.24 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
PubChem CID106491551
Molecular FormulaC12H14BrFN4O2S
Molecular Weight377.24 g/mol
Exact Mass376.00
IUPAC Name2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nccn1C)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H14BrFN4O2S/c1-17-4-3-16-12(17)7-18(2)21(19,20)11-5-8(13)9(14)6-10(11)15/h3-6H,7,15H2,1-2H3
InChIKeyHTDMUEUVOKFKJH-UHFFFAOYSA-N
XLogP1.72
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,4,5-trimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61139198
2-amino-4-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61140335
4-amino-2,6-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61141101
2-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61139388
2-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 60664874
2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61063161
2-amino-5-bromo-N-ethyl-4-fluoro-N-methylbenzenesulfonamide
CID 106491371
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106491921
2-amino-5-bromo-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 106491295
4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 60664864
3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61138433
2-amino-5-bromo-4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 106491612

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (CID 106491551) is 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is CN(Cc1nccn1C)S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is HTDMUEUVOKFKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O2S/c1-17-4-3-16-12(17)7-18(2)21(19,20)11-5-8(13)9(14)6-10(11)15/h3-6H,7,15H2,1-2H3.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 377.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106491551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).