cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C16H18Cl2N2OS — CID 11617382

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H18Cl2N2OS/c17-12-7-13(18)9-14(8-12)22-10-11-3-1-2-4-15(11)16(21)20-6-5-19/h7-9,11,15H,1-4,6,10H2,(H,20,21)/t11-,15+/m0/s1
InChIKeySRQGNVGPGIJUKJ-XHDPSFHLSA-N
MW357.31 g/mol
LogP4.53
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 11617382) has the molecular formula C16H18Cl2N2OS and a molecular weight of 357.31 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID11617382
Molecular FormulaC16H18Cl2N2OS
Molecular Weight357.31 g/mol
Exact Mass356.05
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H18Cl2N2OS/c17-12-7-13(18)9-14(8-12)22-10-11-3-1-2-4-15(11)16(21)20-6-5-19/h7-9,11,15H,1-4,6,10H2,(H,20,21)/t11-,15+/m0/s1
InChIKeySRQGNVGPGIJUKJ-XHDPSFHLSA-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

trans-N-cyanomethyl-2-(4-fluorophenylsulfanylmethyl)-cyclohexanecarboxamide
CID 9901142
(1R,2R)-N-(cyanomethyl)-2-{[(3-fluorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10193166
(1R,2R)-N-(cyanomethyl)-2-{[(4-iodophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10194508
(1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]cyclohexane-1-carboxamide
CID 10214815
(1R,2R)-N-(cyanomethyl)-2-{[(2,4-dichlorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10269694
(1R,2R)-2-{[(4-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10308614
(1R,2R)-N-(cyanomethyl)-2-{[(2,5-dichlorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 11530527
(1R,2R)-N-(cyanomethyl)-2-{[(2,4,5-trichlorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 11618082
(1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11659805
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
2-[(3-chlorophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 70681840
N-(cyanomethyl)-2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 9818006

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 11617382) is cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)cc(Cl)c1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is SRQGNVGPGIJUKJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H18Cl2N2OS/c17-12-7-13(18)9-14(8-12)22-10-11-3-1-2-4-15(11)16(21)20-6-5-19/h7-9,11,15H,1-4,6,10H2,(H,20,21)/t11-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(3,5-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-[(3,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11617382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).