N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide

C18H20ClNOS — CID 46868519

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClNOS/c1-13-5-3-6-14(2)17(13)18(21)20-9-10-22-12-15-7-4-8-16(19)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyTWJCXRPVOFSSLH-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.62
Rot. Bonds6

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide (PubChem CID 46868519) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide
PubChem CID46868519
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NCCSCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClNOS/c1-13-5-3-6-14(2)17(13)18(21)20-9-10-22-12-15-7-4-8-16(19)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyTWJCXRPVOFSSLH-UHFFFAOYSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.62
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 N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide (CID 46868519) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)NCCSCc1cccc(Cl)c1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide?
The InChIKey is TWJCXRPVOFSSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-13-5-3-6-14(2)17(13)18(21)20-9-10-22-12-15-7-4-8-16(19)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide has a molecular weight of 333.88 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 46868519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).