N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide

C21H21N3O6S — CID 166426836

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C21H21N3O6S/c1-30-12-13-3-2-4-16(9-13)31(28,29)23-15-6-5-14-11-24(21(27)17(14)10-15)18-7-8-19(25)22-20(18)26/h2-6,9-10,18,23H,7-8,11-12H2,1H3,(H,22,25,26)
InChIKeyDKEMEUYPXJWMQE-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.39
Rot. Bonds6

About N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide

N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide (PubChem CID 166426836) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide
PubChem CID166426836
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C21H21N3O6S/c1-30-12-13-3-2-4-16(9-13)31(28,29)23-15-6-5-14-11-24(21(27)17(14)10-15)18-7-8-19(25)22-20(18)26/h2-6,9-10,18,23H,7-8,11-12H2,1H3,(H,22,25,26)
InChIKeyDKEMEUYPXJWMQE-UHFFFAOYSA-N
XLogP1.39
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.39
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)-3-oxo-1H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938613
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938673
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 164938597
5-cyano-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]pyridine-3-sulfonamide
CID 166426826
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluorobenzenesulfonamide
CID 164938612
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxypyridine-3-sulfonamide
CID 166426706
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-propan-2-yloxybenzenesulfonamide
CID 166426721
3-[5-[(3-hydroxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170905195
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide (CID 166426836) is N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide is COCc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide?
The InChIKey is DKEMEUYPXJWMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-30-12-13-3-2-4-16(9-13)31(28,29)23-15-6-5-14-11-24(21(27)17(14)10-15)18-7-8-19(25)22-20(18)26/h2-6,9-10,18,23H,7-8,11-12H2,1H3,(H,22,25,26).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide?
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide has a molecular weight of 443.48 g/mol, XLogP of 1.39, 6 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)-3-oxo-1H-isoindol-5-yl]-3-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 166426836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).