4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid

C23H22N2O6S — CID 45417208

IUPAC4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C23H22N2O6S/c26-22(16-31-20-8-5-18(6-9-20)23(27)28)24-11-13-25(14-12-24)32(29,30)21-10-7-17-3-1-2-4-19(17)15-21/h1-10,15H,11-14,16H2,(H,27,28)
InChIKeyKTQAPYGRSAPYSE-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.45
Rot. Bonds6

About 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid

4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (PubChem CID 45417208) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
PubChem CID45417208
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C23H22N2O6S/c26-22(16-31-20-8-5-18(6-9-20)23(27)28)24-11-13-25(14-12-24)32(29,30)21-10-7-17-3-1-2-4-19(17)15-21/h1-10,15H,11-14,16H2,(H,27,28)
InChIKeyKTQAPYGRSAPYSE-UHFFFAOYSA-N
XLogP2.45
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 42965883
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403081
1-(4-cyclohexa-1,5-dien-1-ylsulfonylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone
CID 91465779
1-[4-(2-naphthalen-2-ylsulfonylethyl)piperidin-1-yl]-2-phenoxyethanone
CID 158143221

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (CID 45417208) is 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is O=C(O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The InChIKey is KTQAPYGRSAPYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c26-22(16-31-20-8-5-18(6-9-20)23(27)28)24-11-13-25(14-12-24)32(29,30)21-10-7-17-3-1-2-4-19(17)15-21/h1-10,15H,11-14,16H2,(H,27,28).
What are the key properties of 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 45417208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).