2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide

C12H14F2N4O2S — CID 106069224

IUPAC2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)NCc2ncc[nH]2)c1F
InChIInChI=1S/C12H14F2N4O2S/c1-15-6-8-9(13)2-3-10(12(8)14)21(19,20)18-7-11-16-4-5-17-11/h2-5,15,18H,6-7H2,1H3,(H,16,17)
InChIKeyABQHICFRMBRLKR-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.89
Rot. Bonds6

About 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide

2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106069224) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106069224
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)NCc2ncc[nH]2)c1F
InChIInChI=1S/C12H14F2N4O2S/c1-15-6-8-9(13)2-3-10(12(8)14)21(19,20)18-7-11-16-4-5-17-11/h2-5,15,18H,6-7H2,1H3,(H,16,17)
InChIKeyABQHICFRMBRLKR-UHFFFAOYSA-N
XLogP0.89
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64532116
2,4-difluoro-3-(methylaminomethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410999
2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106069259
2,4-difluoro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077459
2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066209
3-(aminomethyl)-5-chloro-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069348
2-(ethylaminomethyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069257
N-(1H-imidazol-2-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 64531136
2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106080571
3-(aminomethyl)-2,4-difluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085041
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997
N-[2-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)benzenesulfonamide
CID 106085257

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide (CID 106069224) is 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide is CNCc1c(F)ccc(S(=O)(=O)NCc2ncc[nH]2)c1F.
What is the InChIKey of 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is ABQHICFRMBRLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-15-6-8-9(13)2-3-10(12(8)14)21(19,20)18-7-11-16-4-5-17-11/h2-5,15,18H,6-7H2,1H3,(H,16,17).
What are the key properties of 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide?
2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106069224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).