3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide

C16H16ClNO2S — CID 956939

IUPAC3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c1-20-15-5-3-2-4-14(15)18-16(19)10-11-21-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyXQHBIYUMQXIULC-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.47
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide (PubChem CID 956939) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
PubChem CID956939
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c1-20-15-5-3-2-4-14(15)18-16(19)10-11-21-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyXQHBIYUMQXIULC-UHFFFAOYSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide (CID 956939) is 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide?
The InChIKey is XQHBIYUMQXIULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-20-15-5-3-2-4-14(15)18-16(19)10-11-21-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide has a molecular weight of 321.83 g/mol, XLogP of 4.47, 6 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-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 956939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).