[3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate

C19H22F3NO2S — CID 126625591

IUPAC[3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate
SMILESO=C(OCc1cccc(NSC(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F3NO2S/c20-19(21,22)26-23-16-3-1-2-12(7-16)11-25-17(24)18-8-13-4-14(9-18)6-15(5-13)10-18/h1-3,7,13-15,23H,4-6,8-11H2
InChIKeyRKRWRMZQECSVJJ-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.53
Rot. Bonds5

About [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate

[3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate (PubChem CID 126625591) has the molecular formula C19H22F3NO2S and a molecular weight of 385.45 g/mol. Its IUPAC name is [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate
PubChem CID126625591
Molecular FormulaC19H22F3NO2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name[3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate
SMILESO=C(OCc1cccc(NSC(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F3NO2S/c20-19(21,22)26-23-16-3-1-2-12(7-16)11-25-17(24)18-8-13-4-14(9-18)6-15(5-13)10-18/h1-3,7,13-15,23H,4-6,8-11H2
InChIKeyRKRWRMZQECSVJJ-UHFFFAOYSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate?
The IUPAC name of [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate (CID 126625591) is [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate?
The canonical SMILES for [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate is O=C(OCc1cccc(NSC(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate?
The InChIKey is RKRWRMZQECSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2S/c20-19(21,22)26-23-16-3-1-2-12(7-16)11-25-17(24)18-8-13-4-14(9-18)6-15(5-13)10-18/h1-3,7,13-15,23H,4-6,8-11H2.
What are the key properties of [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate?
[3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 126625591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).