N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide

C25H37F2N3O7S — CID 147252424

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide
SMILESCS(=O)(=O)CCOC1CCCC(C(F)(F)C(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)C1
InChIInChI=1S/C25H37F2N3O7S/c1-38(35,36)10-9-37-18-4-2-3-17(12-18)25(26,27)24(34)28-13-15-5-6-19-16(11-15)14-30(23(19)33)20-7-8-21(31)29-22(20)32/h15-20H,2-14H2,1H3,(H,28,34)(H,29,31,32)
InChIKeyRTUNOHAWSJNFRO-UHFFFAOYSA-N
MW561.65 g/mol
LogP1.04
Rot. Bonds9

About N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide (PubChem CID 147252424) has the molecular formula C25H37F2N3O7S and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide
PubChem CID147252424
Molecular FormulaC25H37F2N3O7S
Molecular Weight561.65 g/mol
Exact Mass561.23
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide
SMILESCS(=O)(=O)CCOC1CCCC(C(F)(F)C(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)C1
InChIInChI=1S/C25H37F2N3O7S/c1-38(35,36)10-9-37-18-4-2-3-17(12-18)25(26,27)24(34)28-13-15-5-6-19-16(11-15)14-30(23(19)33)20-7-8-21(31)29-22(20)32/h15-20H,2-14H2,1H3,(H,28,34)(H,29,31,32)
InChIKeyRTUNOHAWSJNFRO-UHFFFAOYSA-N
XLogP1.04
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide (CID 147252424) is N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide is CS(=O)(=O)CCOC1CCCC(C(F)(F)C(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)C1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide?
The InChIKey is RTUNOHAWSJNFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N3O7S/c1-38(35,36)10-9-37-18-4-2-3-17(12-18)25(26,27)24(34)28-13-15-5-6-19-16(11-15)14-30(23(19)33)20-7-8-21(31)29-22(20)32/h15-20H,2-14H2,1H3,(H,28,34)(H,29,31,32).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide has a molecular weight of 561.65 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide is sourced from PubChem (CID 147252424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).