cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C16H19ClN2O3S — CID 87700578

IUPACcis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3S/c17-13-5-7-14(8-6-13)23(21,22)11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyVFQMBDGZFOTKCX-SWLSCSKDSA-N
MW354.86 g/mol
LogP2.56
Rot. Bonds5

About cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 87700578) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID87700578
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Namecis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3S/c17-13-5-7-14(8-6-13)23(21,22)11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyVFQMBDGZFOTKCX-SWLSCSKDSA-N
XLogP2.56
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700011
(1R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700590
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
CID 85064032
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
CID 87700139
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700231
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
CID 87700500
cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700422
cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700196
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87948052
N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
CID 85078671
N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87063247

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 87700578) is cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is VFQMBDGZFOTKCX-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c17-13-5-7-14(8-6-13)23(21,22)11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 354.86 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87700578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).