N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide

C14H11Cl3N2OS — CID 3540666

IUPACN-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide
SMILESO=C(NC(Sc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H11Cl3N2OS/c15-14(16,17)13(21-11-8-4-5-9-18-11)19-12(20)10-6-2-1-3-7-10/h1-9,13H,(H,19,20)
InChIKeyZEERGGLFSRWTAM-UHFFFAOYSA-N
MW361.68 g/mol
LogP4.30
Rot. Bonds4

About N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide

N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide (PubChem CID 3540666) has the molecular formula C14H11Cl3N2OS and a molecular weight of 361.68 g/mol. Its IUPAC name is N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide.

Molecular Properties

Compound NameN-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide
PubChem CID3540666
Molecular FormulaC14H11Cl3N2OS
Molecular Weight361.68 g/mol
Exact Mass359.97
IUPAC NameN-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide
SMILESO=C(NC(Sc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H11Cl3N2OS/c15-14(16,17)13(21-11-8-4-5-9-18-11)19-12(20)10-6-2-1-3-7-10/h1-9,13H,(H,19,20)
InChIKeyZEERGGLFSRWTAM-UHFFFAOYSA-N
XLogP4.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyridin-2-ylsulfanylethyl)benzamide?
The IUPAC name of N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide (CID 3540666) is N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide.
What is the SMILES notation for N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide?
The canonical SMILES for N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide is O=C(NC(Sc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide?
The InChIKey is ZEERGGLFSRWTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2OS/c15-14(16,17)13(21-11-8-4-5-9-18-11)19-12(20)10-6-2-1-3-7-10/h1-9,13H,(H,19,20).
What are the key properties of N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide?
N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide has a molecular weight of 361.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trichloro-1-pyridin-2-ylsulfanylethyl)benzamide is sourced from PubChem (CID 3540666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).