N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide

C18H20ClNO3S — CID 2260598

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H20ClNO3S/c1-22-16-8-7-13(11-17(16)23-2)18(21)20-9-10-24-12-14-5-3-4-6-15(14)19/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyMXZVZFFCOICJDZ-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.02
Rot. Bonds8

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 2260598) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide
PubChem CID2260598
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H20ClNO3S/c1-22-16-8-7-13(11-17(16)23-2)18(21)20-9-10-24-12-14-5-3-4-6-15(14)19/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyMXZVZFFCOICJDZ-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide (CID 2260598) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1OC.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is MXZVZFFCOICJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-22-16-8-7-13(11-17(16)23-2)18(21)20-9-10-24-12-14-5-3-4-6-15(14)19/h3-8,11H,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 365.88 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 2260598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).