N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide

C29H27NO2S2 — CID 38002890

IUPACN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C29H27NO2S2/c1-22-20-23(21-34-27-10-6-3-7-11-27)12-17-28(22)30-29(31)24-13-15-25(16-14-24)32-18-19-33-26-8-4-2-5-9-26/h2-17,20H,18-19,21H2,1H3,(H,30,31)
InChIKeyUWDZHBADNNUWLC-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.71
Rot. Bonds10

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

N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 38002890) has the molecular formula C29H27NO2S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID38002890
Molecular FormulaC29H27NO2S2
Molecular Weight485.67 g/mol
Exact Mass485.15
IUPAC NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C29H27NO2S2/c1-22-20-23(21-34-27-10-6-3-7-11-27)12-17-28(22)30-29(31)24-13-15-25(16-14-24)32-18-19-33-26-8-4-2-5-9-26/h2-17,20H,18-19,21H2,1H3,(H,30,31)
InChIKeyUWDZHBADNNUWLC-UHFFFAOYSA-N
XLogP7.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.71
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-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide (CID 38002890) is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide is Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is UWDZHBADNNUWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO2S2/c1-22-20-23(21-34-27-10-6-3-7-11-27)12-17-28(22)30-29(31)24-13-15-25(16-14-24)32-18-19-33-26-8-4-2-5-9-26/h2-17,20H,18-19,21H2,1H3,(H,30,31).
What are the key properties of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 485.67 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 38002890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).