N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C23H22ClN2OS+ — CID 8009037

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[NH+]1CCc2ccccc2C1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2OS/c24-19-9-11-20(12-10-19)28-22-8-4-3-7-21(22)25-23(27)16-26-14-13-17-5-1-2-6-18(17)15-26/h1-12H,13-16H2,(H,25,27)/p+1
InChIKeyPLHLOKAJQDDFBW-UHFFFAOYSA-O
MW409.96 g/mol
LogP4.07
Rot. Bonds5

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8009037) has the molecular formula C23H22ClN2OS+ and a molecular weight of 409.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8009037
Molecular FormulaC23H22ClN2OS+
Molecular Weight409.96 g/mol
Exact Mass409.11
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[NH+]1CCc2ccccc2C1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2OS/c24-19-9-11-20(12-10-19)28-22-8-4-3-7-21(22)25-23(27)16-26-14-13-17-5-1-2-6-18(17)15-26/h1-12H,13-16H2,(H,25,27)/p+1
InChIKeyPLHLOKAJQDDFBW-UHFFFAOYSA-O
XLogP4.07
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8712133
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 8766799
N-(4-acetamidophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897342
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897181
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[methyl-(1-oxothian-4-yl)amino]acetamide
CID 75534068
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 6955993
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 43025777
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[2-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 112800932

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8009037) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is O=C(C[NH+]1CCc2ccccc2C1)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is PLHLOKAJQDDFBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21ClN2OS/c24-19-9-11-20(12-10-19)28-22-8-4-3-7-21(22)25-23(27)16-26-14-13-17-5-1-2-6-18(17)15-26/h1-12H,13-16H2,(H,25,27)/p+1.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 409.96 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8009037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).