2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide

C21H16F3N3O7S — CID 169222732

IUPAC2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1c(F)ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1OC(F)F
InChIInChI=1S/C21H16F3N3O7S/c1-9-13(22)4-6-15(17(9)34-21(23)24)35(32,33)26-10-2-3-11-12(8-10)20(31)27(19(11)30)14-5-7-16(28)25-18(14)29/h2-4,6,8,14,21,26H,5,7H2,1H3,(H,25,28,29)
InChIKeyXOXHBSBDNJFFNF-UHFFFAOYSA-N
MW511.43 g/mol
LogP1.94
Rot. Bonds6

About 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide

2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 169222732) has the molecular formula C21H16F3N3O7S and a molecular weight of 511.43 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID169222732
Molecular FormulaC21H16F3N3O7S
Molecular Weight511.43 g/mol
Exact Mass511.07
IUPAC Name2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1c(F)ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1OC(F)F
InChIInChI=1S/C21H16F3N3O7S/c1-9-13(22)4-6-15(17(9)34-21(23)24)35(32,33)26-10-2-3-11-12(8-10)20(31)27(19(11)30)14-5-7-16(28)25-18(14)29/h2-4,6,8,14,21,26H,5,7H2,1H3,(H,25,28,29)
InChIKeyXOXHBSBDNJFFNF-UHFFFAOYSA-N
XLogP1.94
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-ethylbenzenesulfonamide
CID 169222728
5-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methoxybenzenesulfonamide
CID 167175297
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-methyl-2-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 166985426
2-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-ethylbenzenesulfonamide
CID 169222741
3-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]benzenesulfonamide
CID 164938543
2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]benzenesulfonamide
CID 166426668
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-(2-oxopropyl)benzenesulfonamide
CID 167557281
5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048
5-(5-aminopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138562610
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide (CID 169222732) is 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide is Cc1c(F)ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is XOXHBSBDNJFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O7S/c1-9-13(22)4-6-15(17(9)34-21(23)24)35(32,33)26-10-2-3-11-12(8-10)20(31)27(19(11)30)14-5-7-16(28)25-18(14)29/h2-4,6,8,14,21,26H,5,7H2,1H3,(H,25,28,29).
What are the key properties of 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide?
2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 511.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 169222732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).