methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C18H23N3O5S — CID 22515651

IUPACmethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C
InChIInChI=1S/C18H23N3O5S/c1-19-13-14(12-16(19)18(22)26-3)27(23,24)21-10-8-20(9-11-21)15-6-4-5-7-17(15)25-2/h4-7,12-13H,8-11H2,1-3H3
InChIKeyOLFXXZOZOSNNLY-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.33
Rot. Bonds5

About methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 22515651) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID22515651
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namemethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C
InChIInChI=1S/C18H23N3O5S/c1-19-13-14(12-16(19)18(22)26-3)27(23,24)21-10-8-20(9-11-21)15-6-4-5-7-17(15)25-2/h4-7,12-13H,8-11H2,1-3H3
InChIKeyOLFXXZOZOSNNLY-UHFFFAOYSA-N
XLogP1.33
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-Methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4253900
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
Benzene-1,4-disulfonic acid 1-diethylamide 4-(furan-2-ylmethyl-pyridin-2-ylmethyl-amide)
CID 648165
[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 2496383
N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 3360888
N-Ethyl-N-(4-methoxyphenyl)-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16018698
methyl 1-methyl-4-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 16025639
1-(2-Methoxyphenyl)-4-{1-methyl-4-[(4-methylpiperidin-1-YL)sulfonyl]-1H-pyrrole-2-carbonyl}piperazine
CID 16028970
1-(4-Methoxyphenyl)-4-{1-methyl-4-[(4-methylpiperidin-1-YL)sulfonyl]-1H-pyrrole-2-carbonyl}piperazine
CID 16029018
N-(2-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 17398405
Methyl 4-[(3-methoxyphenyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515623
Methyl 4-[(3,5-dimethoxyphenyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515637

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 22515651) is methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C.
What is the InChIKey of methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is OLFXXZOZOSNNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-19-13-14(12-16(19)18(22)26-3)27(23,24)21-10-8-20(9-11-21)15-6-4-5-7-17(15)25-2/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).