2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide

C22H20N2O3S — CID 19630315

IUPAC2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide
SMILESNc1ccc(SC(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S/c23-17-7-9-18(10-8-17)28-21(16-4-2-1-3-5-16)22(25)24-13-15-6-11-19-20(12-15)27-14-26-19/h1-12,21H,13-14,23H2,(H,24,25)
InChIKeyVHJKZOYTZGHXCE-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.15
Rot. Bonds6

About 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide

2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide (PubChem CID 19630315) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide
PubChem CID19630315
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide
SMILESNc1ccc(SC(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S/c23-17-7-9-18(10-8-17)28-21(16-4-2-1-3-5-16)22(25)24-13-15-6-11-19-20(12-15)27-14-26-19/h1-12,21H,13-14,23H2,(H,24,25)
InChIKeyVHJKZOYTZGHXCE-UHFFFAOYSA-N
XLogP4.15
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.15
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-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904025
2-(4-aminophenyl)sulfanyl-2-phenylacetohydrazide
CID 63580914
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
2-phenyl-2-phenylsulfanyl-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 2904729
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide (CID 19630315) is 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide is Nc1ccc(SC(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide?
The InChIKey is VHJKZOYTZGHXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c23-17-7-9-18(10-8-17)28-21(16-4-2-1-3-5-16)22(25)24-13-15-6-11-19-20(12-15)27-14-26-19/h1-12,21H,13-14,23H2,(H,24,25).
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide?
2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide has a molecular weight of 392.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide is sourced from PubChem (CID 19630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).