[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate

C25H29FN2O5S — CID 167463399

IUPAC[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)cc1
InChIInChI=1S/C25H29FN2O5S/c1-17-3-6-19(7-4-17)34(31,32)33-16-25(2)11-13-28(14-12-25)22-9-5-18(15-21(22)26)20-8-10-23(29)27-24(20)30/h3-7,9,15,20H,8,10-14,16H2,1-2H3,(H,27,29,30)
InChIKeyNWXALTRMPKJUGY-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.67
Rot. Bonds6

About [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate

[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 167463399) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID167463399
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Name[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)cc1
InChIInChI=1S/C25H29FN2O5S/c1-17-3-6-19(7-4-17)34(31,32)33-16-25(2)11-13-28(14-12-25)22-9-5-18(15-21(22)26)20-8-10-23(29)27-24(20)30/h3-7,9,15,20H,8,10-14,16H2,1-2H3,(H,27,29,30)
InChIKeyNWXALTRMPKJUGY-UHFFFAOYSA-N
XLogP3.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate (CID 167463399) is [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)cc1.
What is the InChIKey of [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NWXALTRMPKJUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-17-3-6-19(7-4-17)34(31,32)33-16-25(2)11-13-28(14-12-25)22-9-5-18(15-21(22)26)20-8-10-23(29)27-24(20)30/h3-7,9,15,20H,8,10-14,16H2,1-2H3,(H,27,29,30).
What are the key properties of [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate?
[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 488.58 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).