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

C15H10Cl5NOS — CID 4084029

IUPAC2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C15H10Cl5NOS/c16-9-5-7-10(8-6-9)23-14(15(18,19)20)21-13(22)11-3-1-2-4-12(11)17/h1-8,14H,(H,21,22)
InChIKeyYJPUDPAXZVZCNE-UHFFFAOYSA-N
MW429.58 g/mol
LogP6.21
Rot. Bonds4

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

2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (PubChem CID 4084029) has the molecular formula C15H10Cl5NOS and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
PubChem CID4084029
Molecular FormulaC15H10Cl5NOS
Molecular Weight429.58 g/mol
Exact Mass426.89
IUPAC Name2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C15H10Cl5NOS/c16-9-5-7-10(8-6-9)23-14(15(18,19)20)21-13(22)11-3-1-2-4-12(11)17/h1-8,14H,(H,21,22)
InChIKeyYJPUDPAXZVZCNE-UHFFFAOYSA-N
XLogP6.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 56.21
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 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (CID 4084029) is 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The InChIKey is YJPUDPAXZVZCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl5NOS/c16-9-5-7-10(8-6-9)23-14(15(18,19)20)21-13(22)11-3-1-2-4-12(11)17/h1-8,14H,(H,21,22).
What are the key properties of 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide has a molecular weight of 429.58 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 4084029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).