(4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C21H26N2O4S — CID 24817938

IUPAC(4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16(2)17-7-9-19(10-8-17)27-21(24)18-5-4-6-20(15-18)28(25,26)23-13-11-22(3)12-14-23/h4-10,15-16H,11-14H2,1-3H3
InChIKeyQHECSFUCXPSZBJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.97
Rot. Bonds5

About (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24817938) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24817938
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16(2)17-7-9-19(10-8-17)27-21(24)18-5-4-6-20(15-18)28(25,26)23-13-11-22(3)12-14-23/h4-10,15-16H,11-14H2,1-3H3
InChIKeyQHECSFUCXPSZBJ-UHFFFAOYSA-N
XLogP2.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.97
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

1-[4-[4-(2-Phenoxyethyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9337786
4-methyl-2-oxo-2H-chromen-6-yl 3-(4-morpholinylsulfonyl)benzoate
CID 1242715
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
1-(4-Methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 5087274
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
(2,5-Dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24818025
(4-Bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24819894

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24817938) is (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is QHECSFUCXPSZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16(2)17-7-9-19(10-8-17)27-21(24)18-5-4-6-20(15-18)28(25,26)23-13-11-22(3)12-14-23/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 402.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24817938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).