4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide

C25H27NO3S — CID 53283929

IUPAC4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
SMILESCC(C)Oc1cccc(CNC(=O)c2ccc(OCCSc3ccccc3)cc2)c1
InChIInChI=1S/C25H27NO3S/c1-19(2)29-23-8-6-7-20(17-23)18-26-25(27)21-11-13-22(14-12-21)28-15-16-30-24-9-4-3-5-10-24/h3-14,17,19H,15-16,18H2,1-2H3,(H,26,27)
InChIKeyPXYTVBDFEBYLRD-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.57
Rot. Bonds10

About 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide

4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide (PubChem CID 53283929) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
PubChem CID53283929
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
SMILESCC(C)Oc1cccc(CNC(=O)c2ccc(OCCSc3ccccc3)cc2)c1
InChIInChI=1S/C25H27NO3S/c1-19(2)29-23-8-6-7-20(17-23)18-26-25(27)21-11-13-22(14-12-21)28-15-16-30-24-9-4-3-5-10-24/h3-14,17,19H,15-16,18H2,1-2H3,(H,26,27)
InChIKeyPXYTVBDFEBYLRD-UHFFFAOYSA-N
XLogP5.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.57
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-(4-phenoxyphenoxy)ethoxy]phenyl]methyl]benzamide
CID 173183648
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
N-(3-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28571355
1-N-benzyl-4-N-(4-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109046741
4-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911086
N-(4-acetamidophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635830
N-(2-methyl-1-phenylpropan-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100728980
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
N-[(4-propan-2-yloxyphenyl)methyl]-3-propoxybenzamide
CID 43911104
N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 30387379
N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 43909022

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide?
The IUPAC name of 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide (CID 53283929) is 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide?
The canonical SMILES for 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide is CC(C)Oc1cccc(CNC(=O)c2ccc(OCCSc3ccccc3)cc2)c1.
What is the InChIKey of 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide?
The InChIKey is PXYTVBDFEBYLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-19(2)29-23-8-6-7-20(17-23)18-26-25(27)21-11-13-22(14-12-21)28-15-16-30-24-9-4-3-5-10-24/h3-14,17,19H,15-16,18H2,1-2H3,(H,26,27).
What are the key properties of 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide?
4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide has a molecular weight of 421.56 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethoxy)-N-[(3-propan-2-yloxyphenyl)methyl]benzamide is sourced from PubChem (CID 53283929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).