N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide

C13H13FN4O2S — CID 63359705

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCc2ccc(C#N)cc2F)cn1C
InChIInChI=1S/C13H13FN4O2S/c1-9-17-13(8-18(9)2)21(19,20)16-7-11-4-3-10(6-15)5-12(11)14/h3-5,8,16H,7H2,1-2H3
InChIKeyQEKGYYMJBHTNJR-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.22
Rot. Bonds4

About N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide

N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 63359705) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID63359705
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCc2ccc(C#N)cc2F)cn1C
InChIInChI=1S/C13H13FN4O2S/c1-9-17-13(8-18(9)2)21(19,20)16-7-11-4-3-10(6-15)5-12(11)14/h3-5,8,16H,7H2,1-2H3
InChIKeyQEKGYYMJBHTNJR-UHFFFAOYSA-N
XLogP1.22
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104709881
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
CID 63359750
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
CID 63359526
N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide
CID 62667388
methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
CID 63359222
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
1,2-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]imidazole-4-sulfonamide
CID 56861583
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 103275490
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 65418398

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide (CID 63359705) is N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)NCc2ccc(C#N)cc2F)cn1C.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is QEKGYYMJBHTNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-9-17-13(8-18(9)2)21(19,20)16-7-11-4-3-10(6-15)5-12(11)14/h3-5,8,16H,7H2,1-2H3.
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 308.34 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 63359705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).