ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

C22H25N3O6S — CID 4851404

IUPACethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-31-22(28)17-7-9-19(10-8-17)23-21(27)18-5-4-6-20(15-18)32(29,30)25-13-11-24(12-14-25)16(2)26/h4-10,15H,3,11-14H2,1-2H3,(H,23,27)
InChIKeySQDDDQCPFPSSAS-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.97
Rot. Bonds6

About ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (PubChem CID 4851404) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
PubChem CID4851404
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Nameethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-31-22(28)17-7-9-19(10-8-17)23-21(27)18-5-4-6-20(15-18)32(29,30)25-13-11-24(12-14-25)16(2)26/h4-10,15H,3,11-14H2,1-2H3,(H,23,27)
InChIKeySQDDDQCPFPSSAS-UHFFFAOYSA-N
XLogP1.97
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (CID 4851404) is ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The InChIKey is SQDDDQCPFPSSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-31-22(28)17-7-9-19(10-8-17)23-21(27)18-5-4-6-20(15-18)32(29,30)25-13-11-24(12-14-25)16(2)26/h4-10,15H,3,11-14H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate has a molecular weight of 459.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 4851404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).