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

C21H20N2O5S2 — CID 71905138

IUPAC[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccs1
InChIInChI=1S/C21H20N2O5S2/c24-20(15-28-21(25)19-6-3-13-29-19)22-9-11-23(12-10-22)30(26,27)18-8-7-16-4-1-2-5-17(16)14-18/h1-8,13-14H,9-12,15H2
InChIKeyWRDMYAFMCJFJOI-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.59
Rot. Bonds5

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

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 71905138) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID71905138
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccs1
InChIInChI=1S/C21H20N2O5S2/c24-20(15-28-21(25)19-6-3-13-29-19)22-9-11-23(12-10-22)30(26,27)18-8-7-16-4-1-2-5-17(16)14-18/h1-8,13-14H,9-12,15H2
InChIKeyWRDMYAFMCJFJOI-UHFFFAOYSA-N
XLogP2.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 9199359
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 17461875
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(1-thiophen-2-ylethylamino)ethanone
CID 112769581
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 42965883
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide
CID 55411888
(2-oxo-2-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701499

Frequently Asked Questions

What is the IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate (CID 71905138) is [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccs1.
What is the InChIKey of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is WRDMYAFMCJFJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c24-20(15-28-21(25)19-6-3-13-29-19)22-9-11-23(12-10-22)30(26,27)18-8-7-16-4-1-2-5-17(16)14-18/h1-8,13-14H,9-12,15H2.
What are the key properties of [2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate?
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 2.59, 5 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] thiophene-2-carboxylate is sourced from PubChem (CID 71905138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).