cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide

C16H20N2O3S2 — CID 87700139

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C16H20N2O3S2/c1-22-13-5-7-14(8-6-13)23(20,21)11-12-3-2-4-15(12)16(19)18-10-9-17/h5-8,12,15H,2-4,10-11H2,1H3,(H,18,19)/t12-,15+/m0/s1
InChIKeyBNLGNOKEGUFPCV-SWLSCSKDSA-N
MW352.48 g/mol
LogP2.24
Rot. Bonds6

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

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide (PubChem CID 87700139) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
PubChem CID87700139
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C16H20N2O3S2/c1-22-13-5-7-14(8-6-13)23(20,21)11-12-3-2-4-15(12)16(19)18-10-9-17/h5-8,12,15H,2-4,10-11H2,1H3,(H,18,19)/t12-,15+/m0/s1
InChIKeyBNLGNOKEGUFPCV-SWLSCSKDSA-N
XLogP2.24
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700590
cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700578
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
CID 87700500
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
CID 85064032
cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700011
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700231
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)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700422
cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87948052
cis-(1R,2R)-2-[(4-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11652408
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
CID 87700089

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide (CID 87700139) is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide is CSc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide?
The InChIKey is BNLGNOKEGUFPCV-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-22-13-5-7-14(8-6-13)23(20,21)11-12-3-2-4-15(12)16(19)18-10-9-17/h5-8,12,15H,2-4,10-11H2,1H3,(H,18,19)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 87700139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).