[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C26H33N3O6S — CID 4840654

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)c2)CC1
InChIInChI=1S/C26H33N3O6S/c1-20(30)27-13-15-28(16-14-27)36(33,34)23-12-8-11-22(17-23)25(32)35-19-24(31)29(26(2,3)4)18-21-9-6-5-7-10-21/h5-12,17H,13-16,18-19H2,1-4H3
InChIKeyUVQHSXQBPUAHPU-UHFFFAOYSA-N
MW515.63 g/mol
LogP2.52
Rot. Bonds7

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 4840654) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID4840654
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)c2)CC1
InChIInChI=1S/C26H33N3O6S/c1-20(30)27-13-15-28(16-14-27)36(33,34)23-12-8-11-22(17-23)25(32)35-19-24(31)29(26(2,3)4)18-21-9-6-5-7-10-21/h5-12,17H,13-16,18-19H2,1-4H3
InChIKeyUVQHSXQBPUAHPU-UHFFFAOYSA-N
XLogP2.52
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 4840654) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)c2)CC1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is UVQHSXQBPUAHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-20(30)27-13-15-28(16-14-27)36(33,34)23-12-8-11-22(17-23)25(32)35-19-24(31)29(26(2,3)4)18-21-9-6-5-7-10-21/h5-12,17H,13-16,18-19H2,1-4H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 515.63 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4840654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).