(4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C21H24N2O6S — CID 24982990

IUPAC(4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1
InChIInChI=1S/C21H24N2O6S/c1-16(24)22-10-12-23(13-11-22)30(26,27)20-5-3-4-18(14-20)21(25)29-15-17-6-8-19(28-2)9-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyMJUDBYFXQJNKFS-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.90
Rot. Bonds6

About (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

(4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24982990) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24982990
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1
InChIInChI=1S/C21H24N2O6S/c1-16(24)22-10-12-23(13-11-22)30(26,27)20-5-3-4-18(14-20)21(25)29-15-17-6-8-19(28-2)9-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyMJUDBYFXQJNKFS-UHFFFAOYSA-N
XLogP1.90
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 24982990) is (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is MJUDBYFXQJNKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-16(24)22-10-12-23(13-11-22)30(26,27)20-5-3-4-18(14-20)21(25)29-15-17-6-8-19(28-2)9-7-17/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
(4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 432.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24982990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).