2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide

C20H23Cl2N3O2S — CID 67168644

IUPAC2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
SMILESNc1ccc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1
InChIInChI=1S/C20H23Cl2N3O2S/c21-18-6-1-14(9-19(18)22)11-25-7-8-27-16(12-25)10-24-20(26)13-28-17-4-2-15(23)3-5-17/h1-6,9,16H,7-8,10-13,23H2,(H,24,26)
InChIKeyCLWGOJRKEHSRNO-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.68
Rot. Bonds7

About 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide

2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide (PubChem CID 67168644) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
PubChem CID67168644
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC Name2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
SMILESNc1ccc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1
InChIInChI=1S/C20H23Cl2N3O2S/c21-18-6-1-14(9-19(18)22)11-25-7-8-27-16(12-25)10-24-20(26)13-28-17-4-2-15(23)3-5-17/h1-6,9,16H,7-8,10-13,23H2,(H,24,26)
InChIKeyCLWGOJRKEHSRNO-UHFFFAOYSA-N
XLogP3.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.68
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

4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090
N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 11555487
3-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009157
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67170691
5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 59009106
3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide
CID 67169411
methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate
CID 67169322
6-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridazine-3-carboxamide
CID 59009186
ethyl 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-2-carboxylate
CID 59009118
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylsulfanylacetamide
CID 67169478
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
CID 67169609
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(1-methyl-6-oxopyridazin-3-yl)sulfanylacetamide
CID 59009258

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide (CID 67168644) is 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide is Nc1ccc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The InChIKey is CLWGOJRKEHSRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c21-18-6-1-14(9-19(18)22)11-25-7-8-27-16(12-25)10-24-20(26)13-28-17-4-2-15(23)3-5-17/h1-6,9,16H,7-8,10-13,23H2,(H,24,26).
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide has a molecular weight of 440.40 g/mol, XLogP of 3.68, 7 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-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 67168644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).