cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C16H18Cl2N2OS — CID 11530527

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H18Cl2N2OS/c17-12-5-6-14(18)15(9-12)22-10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1
InChIKeyBKRNODWBCDEYAN-WCQYABFASA-N
MW357.31 g/mol
LogP4.53
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 11530527) has the molecular formula C16H18Cl2N2OS and a molecular weight of 357.31 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID11530527
Molecular FormulaC16H18Cl2N2OS
Molecular Weight357.31 g/mol
Exact Mass356.05
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H18Cl2N2OS/c17-12-5-6-14(18)15(9-12)22-10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1
InChIKeyBKRNODWBCDEYAN-WCQYABFASA-N
XLogP4.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
CID 85078671
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
cis-(1R,2R)-2-[(4-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11652408
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10308576
4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
CID 87700089
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700578
cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700011
3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 18417010
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
CID 87983811
cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10110014
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
CID 10221943

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 11530527) is cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)ccc1Cl.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is BKRNODWBCDEYAN-WCQYABFASA-N. The full InChI is InChI=1S/C16H18Cl2N2OS/c17-12-5-6-14(18)15(9-12)22-10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 357.31 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11530527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).