(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate

C21H24N2O6S — CID 4851561

IUPAC(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H24N2O6S/c1-3-28-19-9-4-5-10-20(19)29-30(26,27)18-8-6-7-17(15-18)21(25)23-13-11-22(12-14-23)16(2)24/h4-10,15H,3,11-14H2,1-2H3
InChIKeyNCXCEGDKQVGLKH-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.16
Rot. Bonds6

About (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate

(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate (PubChem CID 4851561) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate
PubChem CID4851561
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H24N2O6S/c1-3-28-19-9-4-5-10-20(19)29-30(26,27)18-8-6-7-17(15-18)21(25)23-13-11-22(12-14-23)16(2)24/h4-10,15H,3,11-14H2,1-2H3
InChIKeyNCXCEGDKQVGLKH-UHFFFAOYSA-N
XLogP2.16
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9415328
N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546400
[4-(benzenesulfonyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 90589363
1-[4-(2-amino-6-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 81395178
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 67169946

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate?
The IUPAC name of (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate (CID 4851561) is (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate?
The canonical SMILES for (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate is CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate?
The InChIKey is NCXCEGDKQVGLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-3-28-19-9-4-5-10-20(19)29-30(26,27)18-8-6-7-17(15-18)21(25)23-13-11-22(12-14-23)16(2)24/h4-10,15H,3,11-14H2,1-2H3.
What are the key properties of (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate?
(2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate has a molecular weight of 432.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-(4-acetylpiperazine-1-carbonyl)benzenesulfonate is sourced from PubChem (CID 4851561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).