4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

C15H12F3NO2S — CID 162582853

IUPAC4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(S)cc1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)21-13-4-2-1-3-11(13)9-19-14(20)10-5-7-12(22)8-6-10/h1-8,22H,9H2,(H,19,20)
InChIKeySCCQIQPMBTWPTE-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.80
Rot. Bonds4

About 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 162582853) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID162582853
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(S)cc1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)21-13-4-2-1-3-11(13)9-19-14(20)10-5-7-12(22)8-6-10/h1-8,22H,9H2,(H,19,20)
InChIKeySCCQIQPMBTWPTE-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(methanesulfonamido)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 41479006
4-pyrimidin-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24743255
N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
CID 112829565
N-[[2-(trifluoromethoxy)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487831
4-[(4-methoxyphenyl)sulfamoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24560631
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111848091
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553753
methyl 5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 38750833
3-amino-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 64523070
3-chloro-5-ethoxy-4-hydroxy-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 112804201

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (CID 162582853) is 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(S)cc1.
What is the InChIKey of 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is SCCQIQPMBTWPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c16-15(17,18)21-13-4-2-1-3-11(13)9-19-14(20)10-5-7-12(22)8-6-10/h1-8,22H,9H2,(H,19,20).
What are the key properties of 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 327.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 162582853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).