N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide

C25H27NO3S — CID 43909022

IUPACN-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27NO3S/c1-28-22-13-9-20(10-14-22)6-5-17-26-25(27)21-11-15-23(16-12-21)29-18-19-30-24-7-3-2-4-8-24/h2-4,7-16H,5-6,17-19H2,1H3,(H,26,27)
InChIKeySPBYLIZOOZXESN-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.23
Rot. Bonds11

About N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide

N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 43909022) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID43909022
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC NameN-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27NO3S/c1-28-22-13-9-20(10-14-22)6-5-17-26-25(27)21-11-15-23(16-12-21)29-18-19-30-24-7-3-2-4-8-24/h2-4,7-16H,5-6,17-19H2,1H3,(H,26,27)
InChIKeySPBYLIZOOZXESN-UHFFFAOYSA-N
XLogP5.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.23
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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Related Compounds

N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46762989
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46770097
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
2-(4-methoxyphenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 27828609
1-(2-methoxyethyl)-4-(2-phenylsulfanylethoxy)benzene
CID 79403925
4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 99951861
2-[(4-methoxyphenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109258095
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide (CID 43909022) is N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide is COc1ccc(CCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is SPBYLIZOOZXESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-28-22-13-9-20(10-14-22)6-5-17-26-25(27)21-11-15-23(16-12-21)29-18-19-30-24-7-3-2-4-8-24/h2-4,7-16H,5-6,17-19H2,1H3,(H,26,27).
What are the key properties of N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 421.56 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 43909022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).