N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C16H17ClN2OS — CID 5108871

IUPACN-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c17-13-4-6-15(7-5-13)19-16(20)9-12-21-11-8-14-3-1-2-10-18-14/h1-7,10H,8-9,11-12H2,(H,19,20)
InChIKeyQIFMQAWCDDZYRH-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.04
Rot. Bonds7

About N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 5108871) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID5108871
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC NameN-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c17-13-4-6-15(7-5-13)19-16(20)9-12-21-11-8-14-3-1-2-10-18-14/h1-7,10H,8-9,11-12H2,(H,19,20)
InChIKeyQIFMQAWCDDZYRH-UHFFFAOYSA-N
XLogP4.04
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.04
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-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 5108871) is N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is O=C(CCSCCc1ccccn1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is QIFMQAWCDDZYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-13-4-6-15(7-5-13)19-16(20)9-12-21-11-8-14-3-1-2-10-18-14/h1-7,10H,8-9,11-12H2,(H,19,20).
What are the key properties of N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 320.85 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 5108871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).