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

C20H21FN2O5S — CID 7536747

IUPAC(3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cccc(F)c3)c2)CC1
InChIInChI=1S/C20H21FN2O5S/c1-15(24)22-8-10-23(11-9-22)29(26,27)19-7-3-5-17(13-19)20(25)28-14-16-4-2-6-18(21)12-16/h2-7,12-13H,8-11,14H2,1H3
InChIKeyZCKOESVRHGDUBD-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.04
Rot. Bonds5

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

(3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 7536747) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID7536747
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name(3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cccc(F)c3)c2)CC1
InChIInChI=1S/C20H21FN2O5S/c1-15(24)22-8-10-23(11-9-22)29(26,27)19-7-3-5-17(13-19)20(25)28-14-16-4-2-6-18(21)12-16/h2-7,12-13H,8-11,14H2,1H3
InChIKeyZCKOESVRHGDUBD-UHFFFAOYSA-N
XLogP2.04
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 7536747) is (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cccc(F)c3)c2)CC1.
What is the InChIKey of (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is ZCKOESVRHGDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-15(24)22-8-10-23(11-9-22)29(26,27)19-7-3-5-17(13-19)20(25)28-14-16-4-2-6-18(21)12-16/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
(3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 420.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 7536747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).