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

C19H25N3O5S — CID 22515745

IUPACethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C
InChIInChI=1S/C19H25N3O5S/c1-4-27-19(23)17-13-15(14-20(17)2)28(24,25)22-11-9-21(10-12-22)16-7-5-6-8-18(16)26-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyCSLPZYORXBUIHF-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.72
Rot. Bonds6

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

ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 22515745) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID22515745
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nameethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C
InChIInChI=1S/C19H25N3O5S/c1-4-27-19(23)17-13-15(14-20(17)2)28(24,25)22-11-9-21(10-12-22)16-7-5-6-8-18(16)26-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyCSLPZYORXBUIHF-UHFFFAOYSA-N
XLogP1.72
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 22515745) is ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C.
What is the InChIKey of ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is CSLPZYORXBUIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-4-27-19(23)17-13-15(14-20(17)2)28(24,25)22-11-9-21(10-12-22)16-7-5-6-8-18(16)26-3/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).