(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C20H33N3O5S — CID 86710230

IUPAC(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1cc(C2CCCCC2)cn1)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C20H33N3O5S/c1-20(29(2,25)26,19(24)22-28-18-10-6-7-13-27-18)11-12-23-15-17(14-21-23)16-8-4-3-5-9-16/h14-16,18H,3-13H2,1-2H3,(H,22,24)/t18?,20-/m1/s1
InChIKeyHPRQJHRKHKBVIA-ROPPNANJSA-N
MW427.57 g/mol
LogP2.70
Rot. Bonds8

About (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 86710230) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID86710230
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Name(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1cc(C2CCCCC2)cn1)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C20H33N3O5S/c1-20(29(2,25)26,19(24)22-28-18-10-6-7-13-27-18)11-12-23-15-17(14-21-23)16-8-4-3-5-9-16/h14-16,18H,3-13H2,1-2H3,(H,22,24)/t18?,20-/m1/s1
InChIKeyHPRQJHRKHKBVIA-ROPPNANJSA-N
XLogP2.70
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(4-cyclohexylpyrazol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66558121
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 123202291
N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 175833618
4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 135315366
2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86668756
1-methyl-N-[(2S)-oxan-2-yl]oxypyrazole-4-carboxamide
CID 94825511
1-methyl-N-(oxan-2-yloxy)pyrazole-4-carboxamide
CID 51103148
(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671946
(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217546
(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217681

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 86710230) is (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C[C@@](CCn1cc(C2CCCCC2)cn1)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is HPRQJHRKHKBVIA-ROPPNANJSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-20(29(2,25)26,19(24)22-28-18-10-6-7-13-27-18)11-12-23-15-17(14-21-23)16-8-4-3-5-9-16/h14-16,18H,3-13H2,1-2H3,(H,22,24)/t18?,20-/m1/s1.
What are the key properties of (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 427.57 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 86710230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).