N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide

C23H18ClN3O2S — CID 24980334

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C23H18ClN3O2S/c1-27(15-22(28)26-19-11-5-4-10-18(19)24)23(29)17-9-3-7-13-21(17)30-20-12-6-2-8-16(20)14-25/h2-13H,15H2,1H3,(H,26,28)
InChIKeyXCWFRGNEDKPWJG-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.07
Rot. Bonds6

About N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide

N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide (PubChem CID 24980334) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide
PubChem CID24980334
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C23H18ClN3O2S/c1-27(15-22(28)26-19-11-5-4-10-18(19)24)23(29)17-9-3-7-13-21(17)30-20-12-6-2-8-16(20)14-25/h2-13H,15H2,1H3,(H,26,28)
InChIKeyXCWFRGNEDKPWJG-UHFFFAOYSA-N
XLogP5.07
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24981867
2-(N-acetyl-2-cyanoanilino)-N-(2-chlorophenyl)acetamide
CID 113180740
N-[2-(2-chloroanilino)-2-oxoethyl]-4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 9409794
2-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 18112781
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
N-[2-(2-chloroanilino)-2-oxoethyl]-5-iodo-N-methylthiophene-3-carboxamide
CID 78949699
2,4-dichloro-N-[2-(2-chloroanilino)-2-oxoethyl]-5-fluoro-N-methylbenzamide
CID 38660284
N-[2-(2-chloroanilino)-2-oxoethyl]-N,2,2-trimethylpropanamide
CID 31971689
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317396
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
2-chloro-4-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38765269
N-(2-chlorophenyl)-2-[2-cyanoethyl(propan-2-yl)amino]acetamide
CID 54996401

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide (CID 24980334) is N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide?
The InChIKey is XCWFRGNEDKPWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-27(15-22(28)26-19-11-5-4-10-18(19)24)23(29)17-9-3-7-13-21(17)30-20-12-6-2-8-16(20)14-25/h2-13H,15H2,1H3,(H,26,28).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide has a molecular weight of 435.94 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-methylbenzamide is sourced from PubChem (CID 24980334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).