2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide

C12H12BrF2N3O2S — CID 37309106

IUPAC2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1nccn1C(F)F)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrF2N3O2S/c1-17(8-11-16-6-7-18(11)12(14)15)21(19,20)10-5-3-2-4-9(10)13/h2-7,12H,8H2,1H3
InChIKeyOIPICKIKGUKUOF-UHFFFAOYSA-N
MW380.21 g/mol
LogP2.86
Rot. Bonds5

About 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide

2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 37309106) has the molecular formula C12H12BrF2N3O2S and a molecular weight of 380.21 g/mol. Its IUPAC name is 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID37309106
Molecular FormulaC12H12BrF2N3O2S
Molecular Weight380.21 g/mol
Exact Mass378.98
IUPAC Name2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1nccn1C(F)F)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrF2N3O2S/c1-17(8-11-16-6-7-18(11)12(14)15)21(19,20)10-5-3-2-4-9(10)13/h2-7,12H,8H2,1H3
InChIKeyOIPICKIKGUKUOF-UHFFFAOYSA-N
XLogP2.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide (CID 37309106) is 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide is CN(Cc1nccn1C(F)F)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is OIPICKIKGUKUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2S/c1-17(8-11-16-6-7-18(11)12(14)15)21(19,20)10-5-3-2-4-9(10)13/h2-7,12H,8H2,1H3.
What are the key properties of 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide?
2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 380.21 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 37309106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).