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

C17H22N2O5S2 — CID 10111483

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2O5S2/c1-25(21,22)14-6-8-15(9-7-14)26(23,24)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyGORWCWVDSXJKFT-XJKSGUPXSA-N
MW398.51 g/mol
LogP1.31
Rot. Bonds6

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

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide (PubChem CID 10111483) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
PubChem CID10111483
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2O5S2/c1-25(21,22)14-6-8-15(9-7-14)26(23,24)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyGORWCWVDSXJKFT-XJKSGUPXSA-N
XLogP1.31
TPSA121.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
trans-N-cyanomethyl-2-(4-methylsulfanylphenylsulfanylmethyl)-Cyclohexanecarboxamide
CID 10131775
(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-{[(4-methylphenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10308440
trans-N-cyanomethyl-2-(4-methylsulfanylbenzenesulfonylmethyl)cyclohexanecarboxamide
CID 11624809
N-(cyanomethyl)-2-[3-(4-methanesulfonylphenyl)phenyl]-4-methylpentanamide
CID 18628717
(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-[4-(methylsulfanyl)phenyl]ethenyl]cyclohexane-1-carboxamide
CID 11631049
(1R,2S)-N-(cyanomethyl)-2-{2-[4-(methylsulfanyl)phenyl]ethyl}cyclohexane-1-carboxamide
CID 11645380
2-[4-((E)-2-Cyano-ethenesulfonyl)-phenyl]-N-isobutyl-isobutyramide
CID 57328245
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide (CID 10111483) is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The InChIKey is GORWCWVDSXJKFT-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-25(21,22)14-6-8-15(9-7-14)26(23,24)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfonylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10111483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).