1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide

C12H13F2N3O2S — CID 82935239

IUPAC1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide
SMILESCCc1nc(S(N)(=O)=O)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2N3O2S/c1-2-11-16-12(20(15,18)19)7-17(11)6-8-3-4-9(13)10(14)5-8/h3-5,7H,2,6H2,1H3,(H2,15,18,19)
InChIKeyIPXHKPOLGCFYPF-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.42
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide

1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide (PubChem CID 82935239) has the molecular formula C12H13F2N3O2S and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide
PubChem CID82935239
Molecular FormulaC12H13F2N3O2S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide
SMILESCCc1nc(S(N)(=O)=O)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2N3O2S/c1-2-11-16-12(20(15,18)19)7-17(11)6-8-3-4-9(13)10(14)5-8/h3-5,7H,2,6H2,1H3,(H2,15,18,19)
InChIKeyIPXHKPOLGCFYPF-UHFFFAOYSA-N
XLogP1.42
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N,1-dimethyl-1H-imidazole-4-sulfonamide
CID 2814463
N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 56836750
N-[(4-Bromophenyl)methyl]-1-methyl-1H-imidazole-4-sulfonamide
CID 20958647
2,5-difluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 47958757
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,1-dimethyl-1H-imidazole-4-sulfonamide
CID 53324142
2,5-difluoro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 72544602
N-benzyl-1-methyl-1H-imidazole-4-sulfonamide
CID 3477441
US9656955, Example 156
CID 90405859
US9656955, Example 315
CID 90406240
US9656955, Example 264
CID 90406390
US9656955, Example 263
CID 90406782
1-Benzyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12040510

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide (CID 82935239) is 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide is CCc1nc(S(N)(=O)=O)cn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide?
The InChIKey is IPXHKPOLGCFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S/c1-2-11-16-12(20(15,18)19)7-17(11)6-8-3-4-9(13)10(14)5-8/h3-5,7H,2,6H2,1H3,(H2,15,18,19).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide?
1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide has a molecular weight of 301.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 82935239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).