2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

C12H13Br2N3O2S — CID 61063161

IUPAC2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nccn1C)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2N3O2S/c1-16-6-5-15-12(16)8-17(2)20(18,19)11-4-3-9(13)7-10(11)14/h3-7H,8H2,1-2H3
InChIKeyDNQVKLOSVMCEMM-UHFFFAOYSA-N
MW423.13 g/mol
LogP2.77
Rot. Bonds4

About 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 61063161) has the molecular formula C12H13Br2N3O2S and a molecular weight of 423.13 g/mol. Its IUPAC name is 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
PubChem CID61063161
Molecular FormulaC12H13Br2N3O2S
Molecular Weight423.13 g/mol
Exact Mass420.91
IUPAC Name2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nccn1C)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2N3O2S/c1-16-6-5-15-12(16)8-17(2)20(18,19)11-4-3-9(13)7-10(11)14/h3-7H,8H2,1-2H3
InChIKeyDNQVKLOSVMCEMM-UHFFFAOYSA-N
XLogP2.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61140335
2-amino-5-bromo-4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 106491551
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-amino-N,4,5-trimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61139198
4-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 60664864
4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
CID 63013204
4-amino-2,6-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61141101
2,4-dibromo-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61216392
3-amino-4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 61138433
2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide
CID 37309106
2,4-dibromo-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61060274

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (CID 61063161) is 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is CN(Cc1nccn1C)S(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is DNQVKLOSVMCEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2S/c1-16-6-5-15-12(16)8-17(2)20(18,19)11-4-3-9(13)7-10(11)14/h3-7H,8H2,1-2H3.
What are the key properties of 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?
2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 423.13 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61063161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).