1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid

C18H24FN3O6S — CID 166598476

IUPAC1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1.O=CO
InChIInChI=1S/C17H22FN3O4S.CH2O2/c1-20(2)26(22,23)11-12-9-25-10-16(12)21-7-6-19-17(21)14-8-13(24-3)4-5-15(14)18;2-1-3/h4-8,12,16H,9-11H2,1-3H3;1H,(H,2,3)/t12-,16+;/m0./s1
InChIKeyOQTYNKCSDYXUEJ-CVHDTDHSSA-N
MW429.47 g/mol
LogP1.48
Rot. Bonds6

About 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid

1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid (PubChem CID 166598476) has the molecular formula C18H24FN3O6S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid.

Molecular Properties

Compound Name1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
PubChem CID166598476
Molecular FormulaC18H24FN3O6S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1.O=CO
InChIInChI=1S/C17H22FN3O4S.CH2O2/c1-20(2)26(22,23)11-12-9-25-10-16(12)21-7-6-19-17(21)14-8-13(24-3)4-5-15(14)18;2-1-3/h4-8,12,16H,9-11H2,1-3H3;1H,(H,2,3)/t12-,16+;/m0./s1
InChIKeyOQTYNKCSDYXUEJ-CVHDTDHSSA-N
XLogP1.48
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4S)-4-[2-(5-fluoro-2-methylphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 171325024
N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 166599041
1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166599392
N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171322527
N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171322099
N,N-dimethyl-1-[(3R,4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166619691
N,N-dimethyl-1-[(3S,4S)-4-(2-quinolin-2-ylimidazol-1-yl)oxolan-3-yl]methanesulfonamide;formic acid
CID 166598033
N,N-dimethyl-1-[(3R,4S)-4-[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171330235
N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171707684
1-[(3S,4S)-4-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165419444
N,N-dimethyl-1-[(3S,4S)-4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622316
N,N-dimethyl-1-[(3S,4S)-4-[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166623939

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The IUPAC name of 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid (CID 166598476) is 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid.
What is the SMILES notation for 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The canonical SMILES for 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid is COc1ccc(F)c(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c1.O=CO.
What is the InChIKey of 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The InChIKey is OQTYNKCSDYXUEJ-CVHDTDHSSA-N. The full InChI is InChI=1S/C17H22FN3O4S.CH2O2/c1-20(2)26(22,23)11-12-9-25-10-16(12)21-7-6-19-17(21)14-8-13(24-3)4-5-15(14)18;2-1-3/h4-8,12,16H,9-11H2,1-3H3;1H,(H,2,3)/t12-,16+;/m0./s1.
What are the key properties of 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid has a molecular weight of 429.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid is sourced from PubChem (CID 166598476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).