N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide

C25H27NO2S2 — CID 46770097

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27NO2S2/c1-20-7-9-21(10-8-20)19-29-17-15-26-25(27)22-11-13-23(14-12-22)28-16-18-30-24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,26,27)
InChIKeyMEHYWBQXILKMLE-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.83
Rot. Bonds11

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 46770097) has the molecular formula C25H27NO2S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID46770097
Molecular FormulaC25H27NO2S2
Molecular Weight437.63 g/mol
Exact Mass437.15
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27NO2S2/c1-20-7-9-21(10-8-20)19-29-17-15-26-25(27)22-11-13-23(14-12-22)28-16-18-30-24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,26,27)
InChIKeyMEHYWBQXILKMLE-UHFFFAOYSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.83
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-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 43909022
4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 99951861
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
N-[3-(2-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46762989
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
4-butoxy-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 27887851

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide (CID 46770097) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide is Cc1ccc(CSCCNC(=O)c2ccc(OCCSc3ccccc3)cc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is MEHYWBQXILKMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2S2/c1-20-7-9-21(10-8-20)19-29-17-15-26-25(27)22-11-13-23(14-12-22)28-16-18-30-24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,26,27).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 437.63 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 46770097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).