4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide

C14H15F3N4O5S — CID 51135899

IUPAC4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2nccn2CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N4O5S/c1-19(8-13-18-5-6-20(13)9-14(15,16)17)27(24,25)10-3-4-12(26-2)11(7-10)21(22)23/h3-7H,8-9H2,1-2H3
InChIKeyHDZLVHICXKWSLB-UHFFFAOYSA-N
MW408.36 g/mol
LogP2.18
Rot. Bonds7

About 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide

4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide (PubChem CID 51135899) has the molecular formula C14H15F3N4O5S and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide
PubChem CID51135899
Molecular FormulaC14H15F3N4O5S
Molecular Weight408.36 g/mol
Exact Mass408.07
IUPAC Name4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2nccn2CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N4O5S/c1-19(8-13-18-5-6-20(13)9-14(15,16)17)27(24,25)10-3-4-12(26-2)11(7-10)21(22)23/h3-7H,8-9H2,1-2H3
InChIKeyHDZLVHICXKWSLB-UHFFFAOYSA-N
XLogP2.18
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N,6-dimethyl-5-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyridin-2-amine
CID 84588425
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide
CID 56508865
1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide
CID 56509386
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone
CID 56508736
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967593

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide (CID 51135899) is 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2nccn2CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is HDZLVHICXKWSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O5S/c1-19(8-13-18-5-6-20(13)9-14(15,16)17)27(24,25)10-3-4-12(26-2)11(7-10)21(22)23/h3-7H,8-9H2,1-2H3.
What are the key properties of 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide?
4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 408.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 51135899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).