N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide

C23H22ClNO2S — CID 38000614

IUPACN-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C23H22ClNO2S/c1-25(17-18-7-11-20(24)12-8-18)23(26)19-9-13-21(14-10-19)27-15-16-28-22-5-3-2-4-6-22/h2-14H,15-17H2,1H3
InChIKeyGBBQCOASIAEWNP-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.78
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide

N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 38000614) has the molecular formula C23H22ClNO2S and a molecular weight of 411.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID38000614
Molecular FormulaC23H22ClNO2S
Molecular Weight411.95 g/mol
Exact Mass411.11
IUPAC NameN-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C23H22ClNO2S/c1-25(17-18-7-11-20(24)12-8-18)23(26)19-9-13-21(14-10-19)27-15-16-28-22-5-3-2-4-6-22/h2-14H,15-17H2,1H3
InChIKeyGBBQCOASIAEWNP-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.78
H-Bond Donors ≤ 50
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 N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide (CID 38000614) is N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide is CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is GBBQCOASIAEWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2S/c1-25(17-18-7-11-20(24)12-8-18)23(26)19-9-13-21(14-10-19)27-15-16-28-22-5-3-2-4-6-22/h2-14H,15-17H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide?
N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 411.95 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-methyl-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 38000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).