4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid

C24H22N2O7S — CID 166784354

IUPAC4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid
SMILESO=C1CCC(N2C[C@H](c3cccc(C#CCCc4ccc(S(=O)(=O)O)cc4)c3)OC2=O)C(=O)N1
InChIInChI=1S/C24H22N2O7S/c27-22-13-12-20(23(28)25-22)26-15-21(33-24(26)29)18-7-3-6-17(14-18)5-2-1-4-16-8-10-19(11-9-16)34(30,31)32/h3,6-11,14,20-21H,1,4,12-13,15H2,(H,25,27,28)(H,30,31,32)/t20?,21-/m1/s1
InChIKeyNDMSRKXOVKQZOU-BPGUCPLFSA-N
MW482.51 g/mol
LogP2.22
Rot. Bonds5

About 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid

4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid (PubChem CID 166784354) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid
PubChem CID166784354
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid
SMILESO=C1CCC(N2C[C@H](c3cccc(C#CCCc4ccc(S(=O)(=O)O)cc4)c3)OC2=O)C(=O)N1
InChIInChI=1S/C24H22N2O7S/c27-22-13-12-20(23(28)25-22)26-15-21(33-24(26)29)18-7-3-6-17(14-18)5-2-1-4-16-8-10-19(11-9-16)34(30,31)32/h3,6-11,14,20-21H,1,4,12-13,15H2,(H,25,27,28)(H,30,31,32)/t20?,21-/m1/s1
InChIKeyNDMSRKXOVKQZOU-BPGUCPLFSA-N
XLogP2.22
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5S)-5-(4-but-1-ynylphenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione;3-[(5S)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 163697786
3-[(5S)-2-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 151819661
tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate
CID 138695549
3-[(5S)-5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 162504409
2-(2,6-dioxopiperidin-3-yl)-5-(5-hydroxypent-1-ynyl)isoindole-1,3-dione
CID 138695542
3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176912672
3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[4-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138727393
3-[7-[2-[4-(bromomethyl)phenyl]ethynyl]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175479771
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593189
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid?
The IUPAC name of 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid (CID 166784354) is 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid is O=C1CCC(N2C[C@H](c3cccc(C#CCCc4ccc(S(=O)(=O)O)cc4)c3)OC2=O)C(=O)N1.
What is the InChIKey of 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid?
The InChIKey is NDMSRKXOVKQZOU-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H22N2O7S/c27-22-13-12-20(23(28)25-22)26-15-21(33-24(26)29)18-7-3-6-17(14-18)5-2-1-4-16-8-10-19(11-9-16)34(30,31)32/h3,6-11,14,20-21H,1,4,12-13,15H2,(H,25,27,28)(H,30,31,32)/t20?,21-/m1/s1.
What are the key properties of 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid?
4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid has a molecular weight of 482.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynyl]benzenesulfonic acid is sourced from PubChem (CID 166784354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).