N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide

C17H20F4N4O3S — CID 99800605

IUPACN-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide
SMILESCCCCNC(=O)c1c(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)nc(C)n1C
InChIInChI=1S/C17H20F4N4O3S/c1-4-5-8-22-16(26)14-15(23-10(2)25(14)3)24-29(27,28)11-6-7-13(18)12(9-11)17(19,20)21/h6-7,9,24H,4-5,8H2,1-3H3,(H,22,26)
InChIKeyGQIUBZCJVIWARL-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.22
Rot. Bonds7

About N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide

N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide (PubChem CID 99800605) has the molecular formula C17H20F4N4O3S and a molecular weight of 436.43 g/mol. Its IUPAC name is N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide
PubChem CID99800605
Molecular FormulaC17H20F4N4O3S
Molecular Weight436.43 g/mol
Exact Mass436.12
IUPAC NameN-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide
SMILESCCCCNC(=O)c1c(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)nc(C)n1C
InChIInChI=1S/C17H20F4N4O3S/c1-4-5-8-22-16(26)14-15(23-10(2)25(14)3)24-29(27,28)11-6-7-13(18)12(9-11)17(19,20)21/h6-7,9,24H,4-5,8H2,1-3H3,(H,22,26)
InChIKeyGQIUBZCJVIWARL-UHFFFAOYSA-N
XLogP3.22
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 47516560
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 60596501
N-butyl-5-[(2,3-dichlorobenzoyl)amino]-2,3-dimethylimidazole-4-carboxamide
CID 167841225
4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-methylbenzamide
CID 47516564
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
N-(6-ethoxypyrimidin-4-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 71795788
4-ethoxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 28560515
4-acetyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3694127
4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41247179
3-chloro-4-fluoro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]benzenesulfonamide;ethane;hexane
CID 142896139
3-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-methylbenzamide
CID 47073253
4-fluoro-N-(4-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 107300108

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide?
The IUPAC name of N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide (CID 99800605) is N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide is CCCCNC(=O)c1c(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)nc(C)n1C.
What is the InChIKey of N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide?
The InChIKey is GQIUBZCJVIWARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4O3S/c1-4-5-8-22-16(26)14-15(23-10(2)25(14)3)24-29(27,28)11-6-7-13(18)12(9-11)17(19,20)21/h6-7,9,24H,4-5,8H2,1-3H3,(H,22,26).
What are the key properties of N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide?
N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 99800605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).