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

C20H23N5O5S — CID 167786630

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(C)n1
InChIInChI=1S/C20H23N5O5S/c1-3-24-11-17(12(2)23-24)31(29,30)21-9-13-4-5-14-10-25(20(28)15(14)8-13)16-6-7-18(26)22-19(16)27/h4-5,8,11,16,21H,3,6-7,9-10H2,1-2H3,(H,22,26,27)
InChIKeyMMUBQUQJHBVWDZ-UHFFFAOYSA-N
MW445.50 g/mol
LogP0.45
Rot. Bonds6

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

N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide (PubChem CID 167786630) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide
PubChem CID167786630
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(C)n1
InChIInChI=1S/C20H23N5O5S/c1-3-24-11-17(12(2)23-24)31(29,30)21-9-13-4-5-14-10-25(20(28)15(14)8-13)16-6-7-18(26)22-19(16)27/h4-5,8,11,16,21H,3,6-7,9-10H2,1-2H3,(H,22,26,27)
InChIKeyMMUBQUQJHBVWDZ-UHFFFAOYSA-N
XLogP0.45
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.45
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

N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-5-methoxypyridine-3-sulfonamide
CID 167989719
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
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
2,5-dichloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzenesulfonamide
CID 167773219
3-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731481
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[5-[[(2-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735731
3-[3-oxo-5-[[[1-(piperidin-4-ylmethyl)pyrazol-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717538
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733099
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide (CID 167786630) is N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(C)n1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide?
The InChIKey is MMUBQUQJHBVWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-3-24-11-17(12(2)23-24)31(29,30)21-9-13-4-5-14-10-25(20(28)15(14)8-13)16-6-7-18(26)22-19(16)27/h4-5,8,11,16,21H,3,6-7,9-10H2,1-2H3,(H,22,26,27).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide has a molecular weight of 445.50 g/mol, XLogP of 0.45, 6 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)-3-oxo-1H-isoindol-5-yl]methyl]-1-ethyl-3-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 167786630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).