2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide

C19H19ClN2OS — CID 55592511

IUPAC2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
SMILESCCN(C(=O)c1cc(SC)ccc1Cl)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C19H19ClN2OS/c1-4-22(13(2)15-7-5-14(12-21)6-8-15)19(23)17-11-16(24-3)9-10-18(17)20/h5-11,13H,4H2,1-3H3
InChIKeyMWPPZUDYJCCHIF-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.16
Rot. Bonds5

About 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide

2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide (PubChem CID 55592511) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
PubChem CID55592511
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
SMILESCCN(C(=O)c1cc(SC)ccc1Cl)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C19H19ClN2OS/c1-4-22(13(2)15-7-5-14(12-21)6-8-15)19(23)17-11-16(24-3)9-10-18(17)20/h5-11,13H,4H2,1-3H3
InChIKeyMWPPZUDYJCCHIF-UHFFFAOYSA-N
XLogP5.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[1-(4-cyanophenyl)ethyl]-N-ethylpropanamide
CID 55593022
N-[(1S)-1-(4-cyanophenyl)ethyl]-N-ethyl-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976762
3-(tert-butylsulfamoyl)-4-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethylbenzamide
CID 55591996
(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate
CID 61022655
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
2-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methylsulfanylbenzamide
CID 79381069
N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 55593027
2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide
CID 55766373
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide
CID 113339473
3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
CID 62827068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide (CID 55592511) is 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide is CCN(C(=O)c1cc(SC)ccc1Cl)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide?
The InChIKey is MWPPZUDYJCCHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-4-22(13(2)15-7-5-14(12-21)6-8-15)19(23)17-11-16(24-3)9-10-18(17)20/h5-11,13H,4H2,1-3H3.
What are the key properties of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide?
2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide has a molecular weight of 358.89 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide is sourced from PubChem (CID 55592511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).