[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate

C26H28N2O6S — CID 42965883

IUPAC[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H28N2O6S/c29-25(20-34-26(30)11-6-18-33-23-9-2-1-3-10-23)27-14-16-28(17-15-27)35(31,32)24-13-12-21-7-4-5-8-22(21)19-24/h1-5,7-10,12-13,19H,6,11,14-18,20H2
InChIKeyHNWPDJYSKAHSAN-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.08
Rot. Bonds9

About [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 42965883) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
PubChem CID42965883
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H28N2O6S/c29-25(20-34-26(30)11-6-18-33-23-9-2-1-3-10-23)27-14-16-28(17-15-27)35(31,32)24-13-12-21-7-4-5-8-22(21)19-24/h1-5,7-10,12-13,19H,6,11,14-18,20H2
InChIKeyHNWPDJYSKAHSAN-UHFFFAOYSA-N
XLogP3.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.08
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

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701499
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 71905138
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
ethyl N-[3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 55644361
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 42965497

Frequently Asked Questions

What is the IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate (CID 42965883) is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate is O=C(CCCOc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is HNWPDJYSKAHSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c29-25(20-34-26(30)11-6-18-33-23-9-2-1-3-10-23)27-14-16-28(17-15-27)35(31,32)24-13-12-21-7-4-5-8-22(21)19-24/h1-5,7-10,12-13,19H,6,11,14-18,20H2.
What are the key properties of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 496.59 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 42965883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).