4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide

C20H22FNOS3 — CID 8744638

IUPAC4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccccc1F)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H22FNOS3/c21-18-5-2-1-4-17(18)14-24-13-10-22-19(23)15-6-8-16(9-7-15)20-25-11-3-12-26-20/h1-2,4-9,20H,3,10-14H2,(H,22,23)
InChIKeyADUIHCOLSPGQKO-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.36
Rot. Bonds7

About 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide

4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 8744638) has the molecular formula C20H22FNOS3 and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID8744638
Molecular FormulaC20H22FNOS3
Molecular Weight407.60 g/mol
Exact Mass407.08
IUPAC Name4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccccc1F)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H22FNOS3/c21-18-5-2-1-4-17(18)14-24-13-10-22-19(23)15-6-8-16(9-7-15)20-25-11-3-12-26-20/h1-2,4-9,20H,3,10-14H2,(H,22,23)
InChIKeyADUIHCOLSPGQKO-UHFFFAOYSA-N
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
4-fluoro-N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 46653260
4-(carbamoylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 78806424
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 9490231
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 92541687
4-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196852
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 78804753
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide
CID 8743375
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 51196836

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide (CID 8744638) is 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1ccccc1F)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is ADUIHCOLSPGQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNOS3/c21-18-5-2-1-4-17(18)14-24-13-10-22-19(23)15-6-8-16(9-7-15)20-25-11-3-12-26-20/h1-2,4-9,20H,3,10-14H2,(H,22,23).
What are the key properties of 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 407.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 8744638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).