2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide

C21H26ClN3O5S — CID 22578875

IUPAC2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-29-19-8-4-18(5-9-19)24-11-13-25(14-12-24)31(27,28)15-10-23-21(26)16-30-20-6-2-17(22)3-7-20/h2-9H,10-16H2,1H3,(H,23,26)
InChIKeyOEZPQOQXBCPUPA-UHFFFAOYSA-N
MW467.98 g/mol
LogP2.00
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide

2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide (PubChem CID 22578875) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
PubChem CID22578875
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Name2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O5S/c1-29-19-8-4-18(5-9-19)24-11-13-25(14-12-24)31(27,28)15-10-23-21(26)16-30-20-6-2-17(22)3-7-20/h2-9H,10-16H2,1H3,(H,23,26)
InChIKeyOEZPQOQXBCPUPA-UHFFFAOYSA-N
XLogP2.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide (CID 22578875) is 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide is COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide?
The InChIKey is OEZPQOQXBCPUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-29-19-8-4-18(5-9-19)24-11-13-25(14-12-24)31(27,28)15-10-23-21(26)16-30-20-6-2-17(22)3-7-20/h2-9H,10-16H2,1H3,(H,23,26).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide has a molecular weight of 467.98 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide is sourced from PubChem (CID 22578875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).