[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate

C21H23ClN2O5S — CID 2645934

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H23ClN2O5S/c1-15-4-3-5-19(16(15)2)21(26)29-14-20(25)23-10-12-24(13-11-23)30(27,28)18-8-6-17(22)7-9-18/h3-9H,10-14H2,1-2H3
InChIKeyBLODJMIKDIZYPV-UHFFFAOYSA-N
MW450.94 g/mol
LogP2.65
Rot. Bonds5

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 2645934) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID2645934
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H23ClN2O5S/c1-15-4-3-5-19(16(15)2)21(26)29-14-20(25)23-10-12-24(13-11-23)30(27,28)18-8-6-17(22)7-9-18/h3-9H,10-14H2,1-2H3
InChIKeyBLODJMIKDIZYPV-UHFFFAOYSA-N
XLogP2.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523107
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 16523439
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523234
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528254
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 8709251
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451628
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 4850064
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2640481

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate (CID 2645934) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is BLODJMIKDIZYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-15-4-3-5-19(16(15)2)21(26)29-14-20(25)23-10-12-24(13-11-23)30(27,28)18-8-6-17(22)7-9-18/h3-9H,10-14H2,1-2H3.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 450.94 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 2645934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).