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

C16H13Cl4NOS — CID 3821210

IUPAC4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESCc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl4NOS/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)23-13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22)
InChIKeyOCAGWVPJUUSEHZ-UHFFFAOYSA-N
MW409.17 g/mol
LogP5.87
Rot. Bonds4

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

4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (PubChem CID 3821210) has the molecular formula C16H13Cl4NOS and a molecular weight of 409.17 g/mol. Its IUPAC name is 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
PubChem CID3821210
Molecular FormulaC16H13Cl4NOS
Molecular Weight409.17 g/mol
Exact Mass406.95
IUPAC Name4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESCc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl4NOS/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)23-13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22)
InChIKeyOCAGWVPJUUSEHZ-UHFFFAOYSA-N
XLogP5.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.17
LogP ≤ 55.87
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 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (CID 3821210) is 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is Cc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The InChIKey is OCAGWVPJUUSEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl4NOS/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)23-13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22).
What are the key properties of 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide has a molecular weight of 409.17 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 3821210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).