cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide

C22H31N3O6S — CID 91453187

IUPACcis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
SMILESN#CCN(O)C(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C22H31N3O6S/c23-9-10-25(27)22(26)21-4-2-1-3-18(21)17-32(28,29)20-7-5-19(6-8-20)31-16-13-24-11-14-30-15-12-24/h5-8,18,21,27H,1-4,10-17H2/t18-,21+/m0/s1
InChIKeyLWDIHEOZPFKIFA-GHTZIAJQSA-N
MW465.57 g/mol
LogP1.72
Rot. Bonds9

About cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide (PubChem CID 91453187) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
PubChem CID91453187
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
SMILESN#CCN(O)C(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C22H31N3O6S/c23-9-10-25(27)22(26)21-4-2-1-3-18(21)17-32(28,29)20-7-5-19(6-8-20)31-16-13-24-11-14-30-15-12-24/h5-8,18,21,27H,1-4,10-17H2/t18-,21+/m0/s1
InChIKeyLWDIHEOZPFKIFA-GHTZIAJQSA-N
XLogP1.72
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11373344
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11236378
4-[2-(4-ethynylphenoxy)ethyl]morpholine
CID 58608139
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700231
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57123161
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 170877328
2-cyano-N-[4-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]acetamide
CID 66824872
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid
CID 70037898
methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile
CID 157211397

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide (CID 91453187) is cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide is N#CCN(O)C(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
The InChIKey is LWDIHEOZPFKIFA-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H31N3O6S/c23-9-10-25(27)22(26)21-4-2-1-3-18(21)17-32(28,29)20-7-5-19(6-8-20)31-16-13-24-11-14-30-15-12-24/h5-8,18,21,27H,1-4,10-17H2/t18-,21+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 91453187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).