N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide

C22H20N4O6S — CID 167828554

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCc1nc2cc(S(=O)(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)ccc2o1
InChIInChI=1S/C22H20N4O6S/c1-2-20-23-16-10-12(6-8-18(16)32-20)33(30,31)25-15-5-3-4-13-14(15)11-26(22(13)29)17-7-9-19(27)24-21(17)28/h3-6,8,10,17,25H,2,7,9,11H2,1H3,(H,24,27,28)
InChIKeyRTMKJUQRVRHFGF-UHFFFAOYSA-N
MW468.49 g/mol
LogP1.95
Rot. Bonds5

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 167828554) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID167828554
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCc1nc2cc(S(=O)(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)ccc2o1
InChIInChI=1S/C22H20N4O6S/c1-2-20-23-16-10-12(6-8-18(16)32-20)33(30,31)25-15-5-3-4-13-14(15)11-26(22(13)29)17-7-9-19(27)24-21(17)28/h3-6,8,10,17,25H,2,7,9,11H2,1H3,(H,24,27,28)
InChIKeyRTMKJUQRVRHFGF-UHFFFAOYSA-N
XLogP1.95
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.95
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

4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
CID 167808346
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 167985763
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-methylnaphthalene-1-sulfonamide
CID 167808169
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide
CID 166425625
2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 153375812
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide (CID 167828554) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide is CCc1nc2cc(S(=O)(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)ccc2o1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is RTMKJUQRVRHFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-2-20-23-16-10-12(6-8-18(16)32-20)33(30,31)25-15-5-3-4-13-14(15)11-26(22(13)29)17-7-9-19(27)24-21(17)28/h3-6,8,10,17,25H,2,7,9,11H2,1H3,(H,24,27,28).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 468.49 g/mol, XLogP of 1.95, 5 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-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 167828554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).