(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C21H24N2O5S — CID 9097193

IUPAC(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C)c(C)c3)c2)CC1
InChIInChI=1S/C21H24N2O5S/c1-15-7-8-19(13-16(15)2)28-21(25)18-5-4-6-20(14-18)29(26,27)23-11-9-22(10-12-23)17(3)24/h4-8,13-14H,9-12H2,1-3H3
InChIKeyRDRZROIWBFTJRH-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.38
Rot. Bonds4

About (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 9097193) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID9097193
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C)c(C)c3)c2)CC1
InChIInChI=1S/C21H24N2O5S/c1-15-7-8-19(13-16(15)2)28-21(25)18-5-4-6-20(14-18)29(26,27)23-11-9-22(10-12-23)17(3)24/h4-8,13-14H,9-12H2,1-3H3
InChIKeyRDRZROIWBFTJRH-UHFFFAOYSA-N
XLogP2.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
(2-amino-2-oxoethyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7914274
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536796
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014910
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536778
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 9097193) is (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C)c(C)c3)c2)CC1.
What is the InChIKey of (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is RDRZROIWBFTJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-7-8-19(13-16(15)2)28-21(25)18-5-4-6-20(14-18)29(26,27)23-11-9-22(10-12-23)17(3)24/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 9097193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).