(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C21H34N2O5S — CID 56544785

IUPAC(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C21H34N2O5S/c1-4-5-6-7-15-28-19-9-8-18(17-20(19)27-2)21(24)23-12-10-22(11-13-23)14-16-29(3,25)26/h8-9,17H,4-7,10-16H2,1-3H3
InChIKeyTTZSNASFBAXRFO-UHFFFAOYSA-N
MW426.58 g/mol
LogP2.46
Rot. Bonds11

About (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56544785) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56544785
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C21H34N2O5S/c1-4-5-6-7-15-28-19-9-8-18(17-20(19)27-2)21(24)23-12-10-22(11-13-23)14-16-29(3,25)26/h8-9,17H,4-7,10-16H2,1-3H3
InChIKeyTTZSNASFBAXRFO-UHFFFAOYSA-N
XLogP2.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457
1-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496456
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(4-hexoxy-3-methoxyphenyl)methanone
CID 55601246
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788078
(3,4-dimethoxyphenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073794
(2,2-dimethylmorpholin-4-yl)-(4-hexoxy-3-methoxyphenyl)methanone
CID 55657290
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55578396
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387
(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036

Frequently Asked Questions

What is the IUPAC name of (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56544785) is (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CCCCCCOc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1OC.
What is the InChIKey of (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is TTZSNASFBAXRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-4-5-6-7-15-28-19-9-8-18(17-20(19)27-2)21(24)23-12-10-22(11-13-23)14-16-29(3,25)26/h8-9,17H,4-7,10-16H2,1-3H3.
What are the key properties of (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 426.58 g/mol, XLogP of 2.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56544785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).