(2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C20H24N2O4S — CID 24818025

IUPAC(2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCc1ccc(C)c(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H24N2O4S/c1-15-7-8-16(2)19(13-15)26-20(23)17-5-4-6-18(14-17)27(24,25)22-11-9-21(3)10-12-22/h4-8,13-14H,9-12H2,1-3H3
InChIKeyOEWITSHJNHWRLX-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.46
Rot. Bonds4

About (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24818025) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24818025
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCc1ccc(C)c(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H24N2O4S/c1-15-7-8-16(2)19(13-15)26-20(23)17-5-4-6-18(14-17)27(24,25)22-11-9-21(3)10-12-22/h4-8,13-14H,9-12H2,1-3H3
InChIKeyOEWITSHJNHWRLX-UHFFFAOYSA-N
XLogP2.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.46
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

(2,5-Dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 8857900
1-[4-[4-(2-Phenoxyethyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9337786
2-Ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid
CID 12134865
4-methyl-2-oxo-2H-chromen-6-yl 3-(4-morpholinylsulfonyl)benzoate
CID 1242715
4-Methyl-3-(morpholine-4-sulfonyl)-benzoic acid 2-methoxy-phenyl ester
CID 1315417
2-Phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2640663
2-(2-Fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 3952581
2-(2,6-Dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 4796417
ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 6218127
3-[4-(2-Methoxy-5-methyl-benzenesulfonyl)-piperazine-1-sulfonyl]-4-methyl-benzoic acid
CID 6486845
2-(4-Methylphenoxy)ethyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16229063
(3-Fluoro-4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 16269211

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24818025) is (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is Cc1ccc(C)c(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is OEWITSHJNHWRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-7-8-16(2)19(13-15)26-20(23)17-5-4-6-18(14-17)27(24,25)22-11-9-21(3)10-12-22/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 388.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24818025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).