methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate

C19H25N3O5S — CID 53069031

IUPACmethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)c(C)n1C
InChIInChI=1S/C19H25N3O5S/c1-14-18(13-17(20(14)2)19(23)27-4)28(24,25)22-10-8-21(9-11-22)15-6-5-7-16(12-15)26-3/h5-7,12-13H,8-11H2,1-4H3
InChIKeyBTZGMKPRJCOOEK-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.64
Rot. Bonds5

About methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate

methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 53069031) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
PubChem CID53069031
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namemethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)c(C)n1C
InChIInChI=1S/C19H25N3O5S/c1-14-18(13-17(20(14)2)19(23)27-4)28(24,25)22-10-8-21(9-11-22)15-6-5-7-16(12-15)26-3/h5-7,12-13H,8-11H2,1-4H3
InChIKeyBTZGMKPRJCOOEK-UHFFFAOYSA-N
XLogP1.64
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077
[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
CID 53068718
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]acetamide
CID 55365640
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069164
3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 2052084
[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53006313
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38575216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate (CID 53069031) is methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)c(C)n1C.
What is the InChIKey of methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is BTZGMKPRJCOOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-14-18(13-17(20(14)2)19(23)27-4)28(24,25)22-10-8-21(9-11-22)15-6-5-7-16(12-15)26-3/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53069031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).