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

C19H30N2O4S — CID 3850951

IUPACethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate
SMILESCCCCCc1ccc(S(=O)(=O)N2CCN(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C19H30N2O4S/c1-3-5-6-7-17-8-10-18(11-9-17)26(23,24)21-14-12-20(13-15-21)16-19(22)25-4-2/h8-11H,3-7,12-16H2,1-2H3
InChIKeyYLAJBIYNWLKBLG-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.29
Rot. Bonds9

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

ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate (PubChem CID 3850951) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate
PubChem CID3850951
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate
SMILESCCCCCc1ccc(S(=O)(=O)N2CCN(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C19H30N2O4S/c1-3-5-6-7-17-8-10-18(11-9-17)26(23,24)21-14-12-20(13-15-21)16-19(22)25-4-2/h8-11H,3-7,12-16H2,1-2H3
InChIKeyYLAJBIYNWLKBLG-UHFFFAOYSA-N
XLogP2.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
CID 3781689
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
2-[4-(4-hexylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84558276
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8678550
2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119269764
N-[(2S)-pentan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393707
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate (CID 3850951) is ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate is CCCCCc1ccc(S(=O)(=O)N2CCN(CC(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate?
The InChIKey is YLAJBIYNWLKBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-3-5-6-7-17-8-10-18(11-9-17)26(23,24)21-14-12-20(13-15-21)16-19(22)25-4-2/h8-11H,3-7,12-16H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate?
ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate has a molecular weight of 382.53 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 3850951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).