3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide

C13H18ClNO2S — CID 2273339

IUPAC3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-17-9-2-8-15-13(16)7-10-18-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,16)
InChIKeyPJUYJZHIWDJTOL-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.97
Rot. Bonds8

About 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide (PubChem CID 2273339) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide
PubChem CID2273339
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-17-9-2-8-15-13(16)7-10-18-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,16)
InChIKeyPJUYJZHIWDJTOL-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.97
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 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide (CID 2273339) is 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide?
The InChIKey is PJUYJZHIWDJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-17-9-2-8-15-13(16)7-10-18-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,16).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide has a molecular weight of 287.81 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 2273339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).