ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate

C18H28N2O5S — CID 3781689

IUPACethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C18H28N2O5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)20-12-10-19(11-13-20)15-18(21)24-4-2/h6-9H,3-5,10-15H2,1-2H3
InChIKeyAQWXMUNDBKPTFA-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.73
Rot. Bonds9

About ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate

ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate (PubChem CID 3781689) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
PubChem CID3781689
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nameethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C18H28N2O5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)20-12-10-19(11-13-20)15-18(21)24-4-2/h6-9H,3-5,10-15H2,1-2H3
InChIKeyAQWXMUNDBKPTFA-UHFFFAOYSA-N
XLogP1.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.73
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

ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3850951
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6184101
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8746936
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
N-cyclopentyl-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 31344259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate (CID 3781689) is ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate is CCCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate?
The InChIKey is AQWXMUNDBKPTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-3-5-14-25-16-6-8-17(9-7-16)26(22,23)20-12-10-19(11-13-20)15-18(21)24-4-2/h6-9H,3-5,10-15H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate?
ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate has a molecular weight of 384.50 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 3781689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).