(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate

C26H23NO6S — CID 2116758

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H23NO6S/c28-24-16-20(25-22-7-3-2-6-18(22)10-13-23(25)33-24)17-32-26(29)19-8-11-21(12-9-19)34(30,31)27-14-4-1-5-15-27/h2-3,6-13,16H,1,4-5,14-15,17H2
InChIKeyHMBGRZWSHXVZGZ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.48
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2116758) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2116758
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H23NO6S/c28-24-16-20(25-22-7-3-2-6-18(22)10-13-23(25)33-24)17-32-26(29)19-8-11-21(12-9-19)34(30,31)27-14-4-1-5-15-27/h2-3,6-13,16H,1,4-5,14-15,17H2
InChIKeyHMBGRZWSHXVZGZ-UHFFFAOYSA-N
XLogP4.48
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
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(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
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(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate (CID 2116758) is (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HMBGRZWSHXVZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c28-24-16-20(25-22-7-3-2-6-18(22)10-13-23(25)33-24)17-32-26(29)19-8-11-21(12-9-19)34(30,31)27-14-4-1-5-15-27/h2-3,6-13,16H,1,4-5,14-15,17H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 477.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2116758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).