N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide

C15H11Cl4NOS — CID 3277297

IUPACN-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H11Cl4NOS/c16-11-6-8-12(9-7-11)22-14(15(17,18)19)20-13(21)10-4-2-1-3-5-10/h1-9,14H,(H,20,21)
InChIKeyNOXDIPWNQOTUAB-UHFFFAOYSA-N
MW395.14 g/mol
LogP5.56
Rot. Bonds4

About N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide

N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (PubChem CID 3277297) has the molecular formula C15H11Cl4NOS and a molecular weight of 395.14 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
PubChem CID3277297
Molecular FormulaC15H11Cl4NOS
Molecular Weight395.14 g/mol
Exact Mass392.93
IUPAC NameN-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H11Cl4NOS/c16-11-6-8-12(9-7-11)22-14(15(17,18)19)20-13(21)10-4-2-1-3-5-10/h1-9,14H,(H,20,21)
InChIKeyNOXDIPWNQOTUAB-UHFFFAOYSA-N
XLogP5.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.14
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (CID 3277297) is N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The InChIKey is NOXDIPWNQOTUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4NOS/c16-11-6-8-12(9-7-11)22-14(15(17,18)19)20-13(21)10-4-2-1-3-5-10/h1-9,14H,(H,20,21).
What are the key properties of N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide has a molecular weight of 395.14 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 3277297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).