(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C20H22N2O5S — CID 8764211

IUPAC(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15(23)16-6-8-18(9-7-16)27-20(24)17-4-3-5-19(14-17)28(25,26)22-12-10-21(2)11-13-22/h3-9,14H,10-13H2,1-2H3
InChIKeyYRLMXKXPWCCWQP-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.04
Rot. Bonds5

About (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 8764211) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID8764211
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15(23)16-6-8-18(9-7-16)27-20(24)17-4-3-5-19(14-17)28(25,26)22-12-10-21(2)11-13-22/h3-9,14H,10-13H2,1-2H3
InChIKeyYRLMXKXPWCCWQP-UHFFFAOYSA-N
XLogP2.04
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 55535426
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 9097193
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 30783557

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 8764211) is (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is YRLMXKXPWCCWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15(23)16-6-8-18(9-7-16)27-20(24)17-4-3-5-19(14-17)28(25,26)22-12-10-21(2)11-13-22/h3-9,14H,10-13H2,1-2H3.
What are the key properties of (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 8764211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).