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

C20H25N3O5S — CID 7228982

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccn3C)CC2)c(C)c1
InChIInChI=1S/C20H25N3O5S/c1-15-6-7-18(16(2)13-15)29(26,27)23-11-9-22(10-12-23)19(24)14-28-20(25)17-5-4-8-21(17)3/h4-8,13H,9-12,14H2,1-3H3
InChIKeyCZAGKCHAEWKZAL-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.33
Rot. Bonds5

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7228982) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7228982
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccn3C)CC2)c(C)c1
InChIInChI=1S/C20H25N3O5S/c1-15-6-7-18(16(2)13-15)29(26,27)23-11-9-22(10-12-23)19(24)14-28-20(25)17-5-4-8-21(17)3/h4-8,13H,9-12,14H2,1-3H3
InChIKeyCZAGKCHAEWKZAL-UHFFFAOYSA-N
XLogP1.33
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7702336
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 42979859
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886539
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4244380
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46489728
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 25163298
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71954136

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7228982) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccn3C)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is CZAGKCHAEWKZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-6-7-18(16(2)13-15)29(26,27)23-11-9-22(10-12-23)19(24)14-28-20(25)17-5-4-8-21(17)3/h4-8,13H,9-12,14H2,1-3H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7228982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).