N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide

C16H18Cl2N2OS — CID 7870610

IUPACN-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSc1cc(Cl)ccc1Cl)C1(C#N)CCCCC1
InChIInChI=1S/C16H18Cl2N2OS/c1-20(16(11-19)7-3-2-4-8-16)15(21)10-22-14-9-12(17)5-6-13(14)18/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyNCVJUPNVNXPEJW-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.77
Rot. Bonds4

About N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide

N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide (PubChem CID 7870610) has the molecular formula C16H18Cl2N2OS and a molecular weight of 357.31 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
PubChem CID7870610
Molecular FormulaC16H18Cl2N2OS
Molecular Weight357.31 g/mol
Exact Mass356.05
IUPAC NameN-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSc1cc(Cl)ccc1Cl)C1(C#N)CCCCC1
InChIInChI=1S/C16H18Cl2N2OS/c1-20(16(11-19)7-3-2-4-8-16)15(21)10-22-14-9-12(17)5-6-13(14)18/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyNCVJUPNVNXPEJW-UHFFFAOYSA-N
XLogP4.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanocyclohexyl)-2-(2,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 7458761
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 26569678
2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 79127617
N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43393702
2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylacetic acid
CID 43091446
2-(3-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 17468407
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 31100020
2-(3-aminopyrazin-2-yl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 106678918
2-bromo-4-chloro-N-(1-cyanocyclohexyl)-N-methylbenzamide
CID 107988089
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 31103896
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium
CID 8791807
N-(1-cyanocyclohexyl)-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7499946

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide (CID 7870610) is N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide is CN(C(=O)CSc1cc(Cl)ccc1Cl)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide?
The InChIKey is NCVJUPNVNXPEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2OS/c1-20(16(11-19)7-3-2-4-8-16)15(21)10-22-14-9-12(17)5-6-13(14)18/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide?
N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide has a molecular weight of 357.31 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 7870610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).