3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide

C23H24N2O3S — CID 5060578

IUPAC3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)c1
InChIInChI=1S/C23H24N2O3S/c1-15-4-8-19(9-5-15)29-22-11-6-16(13-20(22)24)23(26)25-14-17-12-18(27-2)7-10-21(17)28-3/h4-13H,14,24H2,1-3H3,(H,25,26)
InChIKeyMFLJKWCXCNXQOA-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.68
Rot. Bonds7

About 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide

3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide (PubChem CID 5060578) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
PubChem CID5060578
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)c1
InChIInChI=1S/C23H24N2O3S/c1-15-4-8-19(9-5-15)29-22-11-6-16(13-20(22)24)23(26)25-14-17-12-18(27-2)7-10-21(17)28-3/h4-13H,14,24H2,1-3H3,(H,25,26)
InChIKeyMFLJKWCXCNXQOA-UHFFFAOYSA-N
XLogP4.68
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzamide
CID 33097699
4-amino-N-[(2,5-dimethoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 61113758
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 25497365
2-amino-N-[(2,5-dimethoxyphenyl)methyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666975
2-(2,5-dimethoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 78811294
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzamide
CID 63357504
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 163867885
N-[(2,5-dimethoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 33104762
(2S)-2-amino-N-[(2,5-dimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119278486
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methylbenzamide
CID 71822155
N-[(2,5-dimethoxyphenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 33101662

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
The IUPAC name of 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide (CID 5060578) is 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide.
What is the SMILES notation for 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
The canonical SMILES for 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide is COc1ccc(OC)c(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)c1.
What is the InChIKey of 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
The InChIKey is MFLJKWCXCNXQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15-4-8-19(9-5-15)29-22-11-6-16(13-20(22)24)23(26)25-14-17-12-18(27-2)7-10-21(17)28-3/h4-13H,14,24H2,1-3H3,(H,25,26).
What are the key properties of 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide has a molecular weight of 408.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylbenzamide is sourced from PubChem (CID 5060578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).