N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide

C22H19N3O5S2 — CID 166425625

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1cccc2cc(S(=O)(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)sc12
InChIInChI=1S/C22H19N3O5S2/c1-12-4-2-5-13-10-19(31-20(12)13)32(29,30)24-16-7-3-6-14-15(16)11-25(22(14)28)17-8-9-18(26)23-21(17)27/h2-7,10,17,24H,8-9,11H2,1H3,(H,23,26,27)
InChIKeyXVBIOHORWWBTDH-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.77
Rot. Bonds4

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 166425625) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide
PubChem CID166425625
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1cccc2cc(S(=O)(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)sc12
InChIInChI=1S/C22H19N3O5S2/c1-12-4-2-5-13-10-19(31-20(12)13)32(29,30)24-16-7-3-6-14-15(16)11-25(22(14)28)17-8-9-18(26)23-21(17)27/h2-7,10,17,24H,8-9,11H2,1H3,(H,23,26,27)
InChIKeyXVBIOHORWWBTDH-UHFFFAOYSA-N
XLogP2.77
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-methylnaphthalene-1-sulfonamide
CID 167808169
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-ethyl-1,3-benzoxazole-5-sulfonamide
CID 167828554
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
3-[7-(3-methylthiophen-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416335
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide (CID 166425625) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide is Cc1cccc2cc(S(=O)(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)sc12.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is XVBIOHORWWBTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-12-4-2-5-13-10-19(31-20(12)13)32(29,30)24-16-7-3-6-14-15(16)11-25(22(14)28)17-8-9-18(26)23-21(17)27/h2-7,10,17,24H,8-9,11H2,1H3,(H,23,26,27).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 469.54 g/mol, XLogP of 2.77, 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-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 166425625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).