ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

C23H22N2O7S — CID 3638375

IUPACethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H22N2O7S/c1-2-31-23(28)16-7-9-17(10-8-16)33(29,30)25-13-11-24(12-14-25)22(27)21-15-19(26)18-5-3-4-6-20(18)32-21/h3-10,15H,2,11-14H2,1H3
InChIKeyUVYCSTUJOKWLFX-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.12
Rot. Bonds5

About ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 3638375) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID3638375
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Nameethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H22N2O7S/c1-2-31-23(28)16-7-9-17(10-8-16)33(29,30)25-13-11-24(12-14-25)22(27)21-15-19(26)18-5-3-4-6-20(18)32-21/h3-10,15H,2,11-14H2,1H3
InChIKeyUVYCSTUJOKWLFX-UHFFFAOYSA-N
XLogP2.12
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (CID 3638375) is ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is UVYCSTUJOKWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-2-31-23(28)16-7-9-17(10-8-16)33(29,30)25-13-11-24(12-14-25)22(27)21-15-19(26)18-5-3-4-6-20(18)32-21/h3-10,15H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 470.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-oxochromene-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 3638375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).