2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide

C17H17Cl2NOS — CID 46868093

IUPAC2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H17Cl2NOS/c1-12-4-2-5-13(10-12)11-22-9-8-20-17(21)16-14(18)6-3-7-15(16)19/h2-7,10H,8-9,11H2,1H3,(H,20,21)
InChIKeyZQRTZAKWJLXPJM-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.97
Rot. Bonds6

About 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide

2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 46868093) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID46868093
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC Name2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H17Cl2NOS/c1-12-4-2-5-13(10-12)11-22-9-8-20-17(21)16-14(18)6-3-7-15(16)19/h2-7,10H,8-9,11H2,1H3,(H,20,21)
InChIKeyZQRTZAKWJLXPJM-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 46868093) is 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide is Cc1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is ZQRTZAKWJLXPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-12-4-2-5-13(10-12)11-22-9-8-20-17(21)16-14(18)6-3-7-15(16)19/h2-7,10H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 354.30 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 46868093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).