(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate

C21H20N2O6S — CID 3327502

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H20N2O6S/c24-19-17-6-2-3-7-18(17)20(25)23(19)14-29-21(26)15-8-10-16(11-9-15)30(27,28)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-14H2
InChIKeyREUJUFITYHMCDK-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.27
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate

(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 3327502) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID3327502
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H20N2O6S/c24-19-17-6-2-3-7-18(17)20(25)23(19)14-29-21(26)15-8-10-16(11-9-15)30(27,28)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-14H2
InChIKeyREUJUFITYHMCDK-UHFFFAOYSA-N
XLogP2.27
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3664282
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4044191
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
2-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 6991619

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate (CID 3327502) is (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate is O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is REUJUFITYHMCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c24-19-17-6-2-3-7-18(17)20(25)23(19)14-29-21(26)15-8-10-16(11-9-15)30(27,28)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-14H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 428.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3327502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).