N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide

C19H25F2N3O6S — CID 164938677

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide
SMILESO=C1CCC(N2C(=O)C3CCC(NS(=O)(=O)C4CCC(F)C(F)C4)CC3C2=O)C(=O)N1
InChIInChI=1S/C19H25F2N3O6S/c20-13-4-2-10(8-14(13)21)31(29,30)23-9-1-3-11-12(7-9)19(28)24(18(11)27)15-5-6-16(25)22-17(15)26/h9-15,23H,1-8H2,(H,22,25,26)
InChIKeyPUGCTVASUQDNSZ-UHFFFAOYSA-N
MW461.49 g/mol
LogP0.09
Rot. Bonds4

About N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide (PubChem CID 164938677) has the molecular formula C19H25F2N3O6S and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide
PubChem CID164938677
Molecular FormulaC19H25F2N3O6S
Molecular Weight461.49 g/mol
Exact Mass461.14
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide
SMILESO=C1CCC(N2C(=O)C3CCC(NS(=O)(=O)C4CCC(F)C(F)C4)CC3C2=O)C(=O)N1
InChIInChI=1S/C19H25F2N3O6S/c20-13-4-2-10(8-14(13)21)31(29,30)23-9-1-3-11-12(7-9)19(28)24(18(11)27)15-5-6-16(25)22-17(15)26/h9-15,23H,1-8H2,(H,22,25,26)
InChIKeyPUGCTVASUQDNSZ-UHFFFAOYSA-N
XLogP0.09
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide with MolForge

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Related Compounds

(1S,5R)-3-[(3R)-2,6-dioxopiperidin-3-yl]-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 139075948
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]cyclohexanesulfonamide
CID 164938668
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
CID 164938640
2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 140733089
(1R,2R,6S,7S)-4-[(3R)-2,6-dioxopiperidin-3-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 76958691
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318
3-[3-(cyclodecylamino)-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 167099879
(3R)-3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 124564806
7-(2,6-dioxopiperidin-3-yl)-3a,4,10,10a-tetrahydroisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 172549870
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide (CID 164938677) is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide is O=C1CCC(N2C(=O)C3CCC(NS(=O)(=O)C4CCC(F)C(F)C4)CC3C2=O)C(=O)N1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide?
The InChIKey is PUGCTVASUQDNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O6S/c20-13-4-2-10(8-14(13)21)31(29,30)23-9-1-3-11-12(7-9)19(28)24(18(11)27)15-5-6-16(25)22-17(15)26/h9-15,23H,1-8H2,(H,22,25,26).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide has a molecular weight of 461.49 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]-3,4-difluorocyclohexane-1-sulfonamide is sourced from PubChem (CID 164938677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).