N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide

C12H12Cl2N2O2S — CID 115477733

IUPACN-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide
SMILESCN(CCC#N)C(=O)CS(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O2S/c1-16(7-3-6-15)11(17)8-19(18)12-9(13)4-2-5-10(12)14/h2,4-5H,3,7-8H2,1H3
InChIKeyDPMDDTOCCHZZSM-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.47
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide

N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide (PubChem CID 115477733) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide
PubChem CID115477733
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC NameN-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide
SMILESCN(CCC#N)C(=O)CS(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O2S/c1-16(7-3-6-15)11(17)8-19(18)12-9(13)4-2-5-10(12)14/h2,4-5H,3,7-8H2,1H3
InChIKeyDPMDDTOCCHZZSM-UHFFFAOYSA-N
XLogP2.47
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide (CID 115477733) is N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide is CN(CCC#N)C(=O)CS(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide?
The InChIKey is DPMDDTOCCHZZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c1-16(7-3-6-15)11(17)8-19(18)12-9(13)4-2-5-10(12)14/h2,4-5H,3,7-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide?
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfinyl-N-methylacetamide has a molecular weight of 319.21 g/mol, XLogP of 2.47, 5 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)sulfinyl-N-methylacetamide is sourced from PubChem (CID 115477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).