[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C19H24Cl2N2O5S — CID 25162523

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3(C)CC3(Cl)Cl)CC2)c(C)c1
InChIInChI=1S/C19H24Cl2N2O5S/c1-13-4-5-15(14(2)10-13)29(26,27)23-8-6-22(7-9-23)16(24)11-28-17(25)18(3)12-19(18,20)21/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyMTLKEBMNSCBGCX-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.26
Rot. Bonds5

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 25162523) has the molecular formula C19H24Cl2N2O5S and a molecular weight of 463.38 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID25162523
Molecular FormulaC19H24Cl2N2O5S
Molecular Weight463.38 g/mol
Exact Mass462.08
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3(C)CC3(Cl)Cl)CC2)c(C)c1
InChIInChI=1S/C19H24Cl2N2O5S/c1-13-4-5-15(14(2)10-13)29(26,27)23-8-6-22(7-9-23)16(24)11-28-17(25)18(3)12-19(18,20)21/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyMTLKEBMNSCBGCX-UHFFFAOYSA-N
XLogP2.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 25162523) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3(C)CC3(Cl)Cl)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is MTLKEBMNSCBGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O5S/c1-13-4-5-15(14(2)10-13)29(26,27)23-8-6-22(7-9-23)16(24)11-28-17(25)18(3)12-19(18,20)21/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 463.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 25162523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).