2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide

C22H22N2O3S — CID 18894417

IUPAC2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2cccc(N)c2)c2ccccc2)c1
InChIInChI=1S/C22H22N2O3S/c1-26-17-11-12-20(27-2)19(14-17)24-22(25)21(15-7-4-3-5-8-15)28-18-10-6-9-16(23)13-18/h3-14,21H,23H2,1-2H3,(H,24,25)
InChIKeyCKILAWIVVJZQGL-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.76
Rot. Bonds7

About 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide

2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide (PubChem CID 18894417) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide
PubChem CID18894417
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2cccc(N)c2)c2ccccc2)c1
InChIInChI=1S/C22H22N2O3S/c1-26-17-11-12-20(27-2)19(14-17)24-22(25)21(15-7-4-3-5-8-15)28-18-10-6-9-16(23)13-18/h3-14,21H,23H2,1-2H3,(H,24,25)
InChIKeyCKILAWIVVJZQGL-UHFFFAOYSA-N
XLogP4.76
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.76
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

N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182
(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786628
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 18894428
2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 18894384
3-amino-N-(2,5-dimethoxyphenyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119674271
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide (CID 18894417) is 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide is COc1ccc(OC)c(NC(=O)C(Sc2cccc(N)c2)c2ccccc2)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide?
The InChIKey is CKILAWIVVJZQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-26-17-11-12-20(27-2)19(14-17)24-22(25)21(15-7-4-3-5-8-15)28-18-10-6-9-16(23)13-18/h3-14,21H,23H2,1-2H3,(H,24,25).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide?
2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide has a molecular weight of 394.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 18894417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).