[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C24H25N3O6S — CID 2999387

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1
InChIInChI=1S/C24H25N3O6S/c28-23(25-17-21-9-5-15-32-21)18-33-24(29)19-6-4-10-22(16-19)34(30,31)27-13-11-26(12-14-27)20-7-2-1-3-8-20/h1-10,15-16H,11-14,17-18H2,(H,25,28)
InChIKeyLGAQKLZPUUURLS-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.26
Rot. Bonds8

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 2999387) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID2999387
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1
InChIInChI=1S/C24H25N3O6S/c28-23(25-17-21-9-5-15-32-21)18-33-24(29)19-6-4-10-22(16-19)34(30,31)27-13-11-26(12-14-27)20-7-2-1-3-8-20/h1-10,15-16H,11-14,17-18H2,(H,25,28)
InChIKeyLGAQKLZPUUURLS-UHFFFAOYSA-N
XLogP2.26
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 2999387) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is LGAQKLZPUUURLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c28-23(25-17-21-9-5-15-32-21)18-33-24(29)19-6-4-10-22(16-19)34(30,31)27-13-11-26(12-14-27)20-7-2-1-3-8-20/h1-10,15-16H,11-14,17-18H2,(H,25,28).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 483.55 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2999387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).