N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide

C18H16Cl2N2OS — CID 7466907

IUPACN-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H16Cl2N2OS/c1-13-6-8-14(9-7-13)22(11-3-10-21)17(23)12-24-18-15(19)4-2-5-16(18)20/h2,4-9H,3,11-12H2,1H3
InChIKeyIPNYDXBWAHNYOU-UHFFFAOYSA-N
MW379.31 g/mol
LogP5.34
Rot. Bonds6

About N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide

N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 7466907) has the molecular formula C18H16Cl2N2OS and a molecular weight of 379.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID7466907
Molecular FormulaC18H16Cl2N2OS
Molecular Weight379.31 g/mol
Exact Mass378.04
IUPAC NameN-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H16Cl2N2OS/c1-13-6-8-14(9-7-13)22(11-3-10-21)17(23)12-24-18-15(19)4-2-5-16(18)20/h2,4-9H,3,11-12H2,1H3
InChIKeyIPNYDXBWAHNYOU-UHFFFAOYSA-N
XLogP5.34
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 2086785
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7692214
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483208
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7503998
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832719
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7896485

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide (CID 7466907) is N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(N(CCC#N)C(=O)CSc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is IPNYDXBWAHNYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2OS/c1-13-6-8-14(9-7-13)22(11-3-10-21)17(23)12-24-18-15(19)4-2-5-16(18)20/h2,4-9H,3,11-12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide?
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 379.31 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7466907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).