N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide

C23H19ClN2OS — CID 112759044

IUPACN-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
SMILESCC(NC(=O)c1ccccc1SCc1ccc(C#N)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H19ClN2OS/c1-16(19-5-4-6-20(24)13-19)26-23(27)21-7-2-3-8-22(21)28-15-18-11-9-17(14-25)10-12-18/h2-13,16H,15H2,1H3,(H,26,27)
InChIKeyODNIULCMNBLMTF-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.99
Rot. Bonds6

About N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide

N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide (PubChem CID 112759044) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
PubChem CID112759044
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
SMILESCC(NC(=O)c1ccccc1SCc1ccc(C#N)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H19ClN2OS/c1-16(19-5-4-6-20(24)13-19)26-23(27)21-7-2-3-8-22(21)28-15-18-11-9-17(14-25)10-12-18/h2-13,16H,15H2,1H3,(H,26,27)
InChIKeyODNIULCMNBLMTF-UHFFFAOYSA-N
XLogP5.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 8895673
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 112759055
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-cyanophenoxy)acetamide
CID 7503511
2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372365
N-[1-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334838
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
CID 112759750
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylbenzamide
CID 28544473

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide (CID 112759044) is N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide is CC(NC(=O)c1ccccc1SCc1ccc(C#N)cc1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The InChIKey is ODNIULCMNBLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-16(19-5-4-6-20(24)13-19)26-23(27)21-7-2-3-8-22(21)28-15-18-11-9-17(14-25)10-12-18/h2-13,16H,15H2,1H3,(H,26,27).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide has a molecular weight of 406.94 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide is sourced from PubChem (CID 112759044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).