2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide

C25H27NO3S — CID 132666695

IUPAC2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1ccccc1SCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H27NO3S/c1-4-21(19-14-15-22(28-2)23(16-19)29-3)26-25(27)20-12-8-9-13-24(20)30-17-18-10-6-5-7-11-18/h5-16,21H,4,17H2,1-3H3,(H,26,27)
InChIKeyJFYFCGBEMWDCNT-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.88
Rot. Bonds9

About 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide

2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide (PubChem CID 132666695) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide
PubChem CID132666695
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1ccccc1SCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H27NO3S/c1-4-21(19-14-15-22(28-2)23(16-19)29-3)26-25(27)20-12-8-9-13-24(20)30-17-18-10-6-5-7-11-18/h5-16,21H,4,17H2,1-3H3,(H,26,27)
InChIKeyJFYFCGBEMWDCNT-UHFFFAOYSA-N
XLogP5.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
2-chloro-N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]benzamide
CID 171987202
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-2-fluorobenzamide
CID 171987201
N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2,4,5-trimethylbenzamide
CID 100711328
2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 133200276
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2-chloro-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 100766332
N-[1-(3,4-diethoxyphenyl)-3-phenylpropyl]-2-methoxybenzamide
CID 3345423
2-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 134030712
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-ethylsulfanylbenzamide
CID 99903128
4,5-dimethoxy-2-methyl-N-(1-phenylpropyl)benzamide
CID 56728755
2-ethyl-4,5-dimethoxy-N-(1-phenylpropyl)benzamide
CID 56728765

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide?
The IUPAC name of 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide (CID 132666695) is 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide is CCC(NC(=O)c1ccccc1SCc1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide?
The InChIKey is JFYFCGBEMWDCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-4-21(19-14-15-22(28-2)23(16-19)29-3)26-25(27)20-12-8-9-13-24(20)30-17-18-10-6-5-7-11-18/h5-16,21H,4,17H2,1-3H3,(H,26,27).
What are the key properties of 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide?
2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide has a molecular weight of 421.56 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide is sourced from PubChem (CID 132666695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).