4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C21H33BN2O8S — CID 123202291

IUPAC4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC1(C)COB(c2ccn(CCC(C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)OC1
InChIInChI=1S/C21H33BN2O8S/c1-20(2)14-30-22(31-15-20)16-8-10-24(17(25)13-16)11-9-21(3,33(4,27)28)19(26)23-32-18-7-5-6-12-29-18/h8,10,13,18H,5-7,9,11-12,14-15H2,1-4H3,(H,23,26)
InChIKeyWNQNVMIZTZHLRO-UHFFFAOYSA-N
MW484.38 g/mol
LogP0.38
Rot. Bonds8

About 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 123202291) has the molecular formula C21H33BN2O8S and a molecular weight of 484.38 g/mol. Its IUPAC name is 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID123202291
Molecular FormulaC21H33BN2O8S
Molecular Weight484.38 g/mol
Exact Mass484.21
IUPAC Name4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC1(C)COB(c2ccn(CCC(C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)OC1
InChIInChI=1S/C21H33BN2O8S/c1-20(2)14-30-22(31-15-20)16-8-10-24(17(25)13-16)11-9-21(3,33(4,27)28)19(26)23-32-18-7-5-6-12-29-18/h8,10,13,18H,5-7,9,11-12,14-15H2,1-4H3,(H,23,26)
InChIKeyWNQNVMIZTZHLRO-UHFFFAOYSA-N
XLogP0.38
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671946
N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 175833618
(2R)-4-[4-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671926
(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
2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide
CID 175833599
(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671923
(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86710230
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 137359843
2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86668756
(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118050471

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 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) is 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is CC1(C)COB(c2ccn(CCC(C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)OC1.
What is the InChIKey of 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is WNQNVMIZTZHLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O8S/c1-20(2)14-30-22(31-15-20)16-8-10-24(17(25)13-16)11-9-21(3,33(4,27)28)19(26)23-32-18-7-5-6-12-29-18/h8,10,13,18H,5-7,9,11-12,14-15H2,1-4H3,(H,23,26).
What are the key properties of 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 484.38 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 123202291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).