methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate

C21H24Cl2N2O4S — CID 167946256

IUPACmethyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H24Cl2N2O4S/c1-21(2,20(26)29-3)15-4-7-17(8-5-15)30(27,28)25-12-10-24(11-13-25)19-14-16(22)6-9-18(19)23/h4-9,14H,10-13H2,1-3H3
InChIKeyZYJIWVUWYCRUHH-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.95
Rot. Bonds5

About methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate

methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate (PubChem CID 167946256) has the molecular formula C21H24Cl2N2O4S and a molecular weight of 471.41 g/mol. Its IUPAC name is methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate
PubChem CID167946256
Molecular FormulaC21H24Cl2N2O4S
Molecular Weight471.41 g/mol
Exact Mass470.08
IUPAC Namemethyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H24Cl2N2O4S/c1-21(2,20(26)29-3)15-4-7-17(8-5-15)30(27,28)25-12-10-24(11-13-25)19-14-16(22)6-9-18(19)23/h4-9,14H,10-13H2,1-3H3
InChIKeyZYJIWVUWYCRUHH-UHFFFAOYSA-N
XLogP3.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-5-methoxyphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178550
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178553
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(5-chloro-2-methylphenyl)piperazine
CID 1255328
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 91670116
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
1-(5-chloro-2-methylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 19682893
tert-butyl N-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]carbamate
CID 22727220
N-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-fluorophenyl]-4-methylbenzamide
CID 1485265
4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080319
1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 1289983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate (CID 167946256) is methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate?
The InChIKey is ZYJIWVUWYCRUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4S/c1-21(2,20(26)29-3)15-4-7-17(8-5-15)30(27,28)25-12-10-24(11-13-25)19-14-16(22)6-9-18(19)23/h4-9,14H,10-13H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate?
methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate has a molecular weight of 471.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanoate is sourced from PubChem (CID 167946256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).