N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide

C15H14ClFN2OS — CID 70686227

IUPACN-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2ccc(Cl)nc2)cc1F
InChIInChI=1S/C15H14ClFN2OS/c1-9(2)21-13-5-3-10(7-12(13)17)15(20)19-11-4-6-14(16)18-8-11/h3-9H,1-2H3,(H,19,20)
InChIKeyHEHMLFODZYNREB-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.63
Rot. Bonds4

About N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide

N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide (PubChem CID 70686227) has the molecular formula C15H14ClFN2OS and a molecular weight of 324.81 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide
PubChem CID70686227
Molecular FormulaC15H14ClFN2OS
Molecular Weight324.81 g/mol
Exact Mass324.05
IUPAC NameN-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2ccc(Cl)nc2)cc1F
InChIInChI=1S/C15H14ClFN2OS/c1-9(2)21-13-5-3-10(7-12(13)17)15(20)19-11-4-6-14(16)18-8-11/h3-9H,1-2H3,(H,19,20)
InChIKeyHEHMLFODZYNREB-UHFFFAOYSA-N
XLogP4.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide (CID 70686227) is N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)Nc2ccc(Cl)nc2)cc1F.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
The InChIKey is HEHMLFODZYNREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS/c1-9(2)21-13-5-3-10(7-12(13)17)15(20)19-11-4-6-14(16)18-8-11/h3-9H,1-2H3,(H,19,20).
What are the key properties of N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide has a molecular weight of 324.81 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-3-fluoro-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 70686227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).