6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide

C19H23F2NO4S — CID 140683944

IUPAC6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
SMILESCNC(=O)C1=CC=C(OCC23CC4CC(CC(F)(C4)C2)C3)C(=S(=O)=O)C1F
InChIInChI=1S/C19H23F2NO4S/c1-22-17(23)13-2-3-14(16(15(13)20)27(24)25)26-10-18-5-11-4-12(6-18)8-19(21,7-11)9-18/h2-3,11-12,15H,4-10H2,1H3,(H,22,23)
InChIKeyODZFNYSHOQTDNW-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.27
Rot. Bonds4

About 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide

6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 140683944) has the molecular formula C19H23F2NO4S and a molecular weight of 399.46 g/mol. Its IUPAC name is 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
PubChem CID140683944
Molecular FormulaC19H23F2NO4S
Molecular Weight399.46 g/mol
Exact Mass399.13
IUPAC Name6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
SMILESCNC(=O)C1=CC=C(OCC23CC4CC(CC(F)(C4)C2)C3)C(=S(=O)=O)C1F
InChIInChI=1S/C19H23F2NO4S/c1-22-17(23)13-2-3-14(16(15(13)20)27(24)25)26-10-18-5-11-4-12(6-18)8-19(21,7-11)9-18/h2-3,11-12,15H,4-10H2,1H3,(H,22,23)
InChIKeyODZFNYSHOQTDNW-UHFFFAOYSA-N
XLogP2.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
CID 140663530
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
(3-fluoro-1-adamantyl)-methylcarbamic acid
CID 57371772
1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
CID 123816292
(3-fluoro-1-adamantyl)methanamine;hydrochloride
CID 176689228
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide
CID 136534572
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191
2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
CID 42997776
N-[(5S,7R)-3-(methoxymethyl)-1-adamantyl]acetamide
CID 10514046
dimethyl 5-fluoroadamantane-1,3-dicarboxylate
CID 57406556

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide (CID 140683944) is 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide is CNC(=O)C1=CC=C(OCC23CC4CC(CC(F)(C4)C2)C3)C(=S(=O)=O)C1F.
What is the InChIKey of 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ODZFNYSHOQTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO4S/c1-22-17(23)13-2-3-14(16(15(13)20)27(24)25)26-10-18-5-11-4-12(6-18)8-19(21,7-11)9-18/h2-3,11-12,15H,4-10H2,1H3,(H,22,23).
What are the key properties of 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide?
6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methyl-5-sulfonylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 140683944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).