N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide

C17H19ClN2OS — CID 6617081

IUPACN-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cccnc1SCc1ccccc1Cl
InChIInChI=1S/C17H19ClN2OS/c1-2-3-10-19-16(21)14-8-6-11-20-17(14)22-12-13-7-4-5-9-15(13)18/h4-9,11H,2-3,10,12H2,1H3,(H,19,21)
InChIKeyGKGDENGHEQPTJP-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.56
Rot. Bonds7

About N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 6617081) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID6617081
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC NameN-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cccnc1SCc1ccccc1Cl
InChIInChI=1S/C17H19ClN2OS/c1-2-3-10-19-16(21)14-8-6-11-20-17(14)22-12-13-7-4-5-9-15(13)18/h4-9,11H,2-3,10,12H2,1H3,(H,19,21)
InChIKeyGKGDENGHEQPTJP-UHFFFAOYSA-N
XLogP4.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 6617081) is N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide is CCCCNC(=O)c1cccnc1SCc1ccccc1Cl.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is GKGDENGHEQPTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-2-3-10-19-16(21)14-8-6-11-20-17(14)22-12-13-7-4-5-9-15(13)18/h4-9,11H,2-3,10,12H2,1H3,(H,19,21).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 334.87 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 6617081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).