4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide

C25H33FN4O3S — CID 66705641

IUPAC4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCCC(C)(C)Cc1cn(S(=O)(=O)N(C)C)c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1
InChIInChI=1S/C25H33FN4O3S/c1-7-24(2,3)15-21-17-30(34(32,33)29(5)6)23(28-21)25(4,31)14-18-8-10-19(11-9-18)22-13-12-20(26)16-27-22/h8-13,16-17,31H,7,14-15H2,1-6H3
InChIKeyWLEPLZIQYBZFHO-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.17
Rot. Bonds9

About 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide

4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 66705641) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

Compound Name4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
PubChem CID66705641
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCCC(C)(C)Cc1cn(S(=O)(=O)N(C)C)c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1
InChIInChI=1S/C25H33FN4O3S/c1-7-24(2,3)15-21-17-30(34(32,33)29(5)6)23(28-21)25(4,31)14-18-8-10-19(11-9-18)22-13-12-20(26)16-27-22/h8-13,16-17,31H,7,14-15H2,1-6H3
InChIKeyWLEPLZIQYBZFHO-UHFFFAOYSA-N
XLogP4.17
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethyl-4-[2-methyl-2-(trifluoromethyl)but-3-enyl]imidazole-1-sulfonamide
CID 66705626
[1-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-methylcarbamic acid
CID 66705785
methyl 2-[4-(5-fluoro-2-pyridinyl)phenyl]acetate
CID 86637794
N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]acetamide
CID 59161943
1-(2,2-dimethylbutyl)-4-fluorobenzene;ethane
CID 143051679
1-(4-chlorophenyl)-2-(5-fluoro-2-pyridinyl)propan-2-ol
CID 83124840
2-(5-fluoro-2-pyridinyl)butan-2-ol
CID 83124844
2,2,2-trifluoro-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone
CID 59161928
1-O-ethyl 3-O-methyl 2-[[6-(4-fluorophenyl)-3-pyridinyl]methoxy]-2-methylpropanedioate
CID 90294914
3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 69477717
3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
CID 68668292
2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
CID 143661322

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide?
The IUPAC name of 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide (CID 66705641) is 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide.
What is the SMILES notation for 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide?
The canonical SMILES for 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide is CCC(C)(C)Cc1cn(S(=O)(=O)N(C)C)c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1.
What is the InChIKey of 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide?
The InChIKey is WLEPLZIQYBZFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-7-24(2,3)15-21-17-30(34(32,33)29(5)6)23(28-21)25(4,31)14-18-8-10-19(11-9-18)22-13-12-20(26)16-27-22/h8-13,16-17,31H,7,14-15H2,1-6H3.
What are the key properties of 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide?
4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 488.63 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 66705641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).