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

C20H28F3N3O5S — CID 164938640

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
SMILESO=C1CCC(N2CC3CC(NS(=O)(=O)C4CCCC(C(F)(F)F)C4)CCC3C2=O)C(=O)N1
InChIInChI=1S/C20H28F3N3O5S/c21-20(22,23)12-2-1-3-14(9-12)32(30,31)25-13-4-5-15-11(8-13)10-26(19(15)29)16-6-7-17(27)24-18(16)28/h11-16,25H,1-10H2,(H,24,27,28)
InChIKeyPZMWBQUVGFXCEA-UHFFFAOYSA-N
MW479.52 g/mol
LogP1.46
Rot. Bonds4

About 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

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 (PubChem CID 164938640) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 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]-3-(trifluoromethyl)cyclohexane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
PubChem CID164938640
Molecular FormulaC20H28F3N3O5S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
SMILESO=C1CCC(N2CC3CC(NS(=O)(=O)C4CCCC(C(F)(F)F)C4)CCC3C2=O)C(=O)N1
InChIInChI=1S/C20H28F3N3O5S/c21-20(22,23)12-2-1-3-14(9-12)32(30,31)25-13-4-5-15-11(8-13)10-26(19(15)29)16-6-7-17(27)24-18(16)28/h11-16,25H,1-10H2,(H,24,27,28)
InChIKeyPZMWBQUVGFXCEA-UHFFFAOYSA-N
XLogP1.46
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
The IUPAC name of 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) is 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.
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]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
The canonical SMILES for 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 is O=C1CCC(N2CC3CC(NS(=O)(=O)C4CCCC(C(F)(F)F)C4)CCC3C2=O)C(=O)N1.
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]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
The InChIKey is PZMWBQUVGFXCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O5S/c21-20(22,23)12-2-1-3-14(9-12)32(30,31)25-13-4-5-15-11(8-13)10-26(19(15)29)16-6-7-17(27)24-18(16)28/h11-16,25H,1-10H2,(H,24,27,28).
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]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
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 has a molecular weight of 479.52 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-(trifluoromethyl)cyclohexane-1-sulfonamide is sourced from PubChem (CID 164938640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).