[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate

C21H24N2O6S — CID 2999011

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O6S/c1-17-7-9-19(10-8-17)30(26,27)23-13-11-22(12-14-23)20(24)15-29-21(25)16-28-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyDZTYQSRGRXUANV-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.45
Rot. Bonds7

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate (PubChem CID 2999011) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate
PubChem CID2999011
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O6S/c1-17-7-9-19(10-8-17)30(26,27)23-13-11-22(12-14-23)20(24)15-29-21(25)16-28-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyDZTYQSRGRXUANV-UHFFFAOYSA-N
XLogP1.45
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate (CID 2999011) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is DZTYQSRGRXUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-17-7-9-19(10-8-17)30(26,27)23-13-11-22(12-14-23)20(24)15-29-21(25)16-28-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 432.50 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 2999011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).